Metabolite norcisapride
- Name
- norcisapride
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 313.78
Monoisotopic: 313.119319228 - Chemical Formula
- C14H20ClN3O3
- InChI Key
- OMLDMGPCWMBPAN-YPMHNXCESA-N
- InChI
- InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
- IUPAC Name
- 4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide
- SMILES
- CO[C@H]1CNCC[C@H]1N=C(O)C1=C(OC)C=C(N)C(Cl)=C1
- Reactions
- Cisapride norcisapride
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.6790983 predictedDarkChem Lite v0.1.0 [M-H]- 173.6144 predictedDeepCCS 1.0 (2019) [M-H]- 169.6790983 predictedDarkChem Lite v0.1.0 [M-H]- 173.6144 predictedDeepCCS 1.0 (2019) [M+H]+ 170.0447983 predictedDarkChem Lite v0.1.0 [M+H]+ 175.97247 predictedDeepCCS 1.0 (2019) [M+H]+ 170.0447983 predictedDarkChem Lite v0.1.0 [M+H]+ 175.97247 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.6913983 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.11859 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.6913983 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.11859 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061018
- ChemSpider
- 187437
- ChEMBL
- CHEMBL2107465
- ZINC
- ZINC000000404160
- Predicted Properties
Property Value Source Water Solubility 0.299 mg/mL ALOGPS logP 0.5 ALOGPS logP 0.26 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 14.58 Chemaxon pKa (Strongest Basic) 9.32 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 85.61 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.01 m3·mol-1 Chemaxon Polarizability 32.32 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon