Metabolite N-desbenzylbenidipine

Name
N-desbenzylbenidipine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
I5C99QX6T3
CAS number
Not Available
Weight
Average: 415.446
Monoisotopic: 415.174335537
Chemical Formula
C21H25N3O6
InChI Key
DKQAXNFZGYGGHH-UHFFFAOYSA-N
InChI
InChI=1S/C21H25N3O6/c1-12-17(20(25)29-3)19(14-6-4-7-15(10-14)24(27)28)18(13(2)23-12)21(26)30-16-8-5-9-22-11-16/h4,6-7,10,16,19,22-23H,5,8-9,11H2,1-3H3
IUPAC Name
3-methyl 5-piperidin-3-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OC1CCCNC1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.10373
predicted
DeepCCS 1.0 (2019)
[M+H]+198.46173
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.25708
predicted
DeepCCS 1.0 (2019)
ChemSpider
10444188
Predicted Properties
PropertyValueSource
Water Solubility0.0186 mg/mLALOGPS
logP2.27ALOGPS
logP1.92Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)19.47Chemaxon
pKa (Strongest Basic)9.26Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area122.48 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity112.1 m3·mol-1Chemaxon
Polarizability42.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon