Metabolite Aranidipine M-4
- Name
- Aranidipine M-4
- Description
- Not Available
- Structure
Structure for Aranidipine M-4
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 388.376
Monoisotopic: 388.127050992 - Chemical Formula
- C19H20N2O7
- InChI Key
- WDDIQPKUTQODRK-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,10,22H,9H2,1-4H3
- IUPAC Name
- 3-(2-hydroxypropyl) 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
- SMILES
- COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OCC(C)O)=C(C)N=C1C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.00887 predictedDeepCCS 1.0 (2019) [M+H]+ 182.40443 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.93774 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0614 mg/mL ALOGPS logP 2.35 ALOGPS logP 2.34 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 14.83 Chemaxon pKa (Strongest Basic) 3.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 131.54 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 100.31 m3·mol-1 Chemaxon Polarizability 38.05 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