Metabolite De-benzylated nicardipine
- Name
- De-benzylated nicardipine
- Description
- Not Available
- Structure
Structure for De-benzylated nicardipine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 389.408
Monoisotopic: 389.158685473 - Chemical Formula
- C19H23N3O6
- InChI Key
- ZYQSJVQRWNAWHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H23N3O6/c1-11-15(18(23)27-4)17(13-6-5-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-8-20-3/h5-7,10,17,20-21H,8-9H2,1-4H3
- IUPAC Name
- 3-methyl 5-[2-(methylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- SMILES
- CNCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.38478 predictedDeepCCS 1.0 (2019) [M+H]+ 196.64482 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.66733 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0243 mg/mL ALOGPS logP 1.93 ALOGPS logP 1.45 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 19.47 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 119.8 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 103.88 m3·mol-1 Chemaxon Polarizability 40.02 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