Metabolite Dehydrobenidipine
- Name
- Dehydrobenidipine
- Description
- Not Available
- Structure
Structure for Dehydrobenidipine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 503.555
Monoisotopic: 503.205635666 - Chemical Formula
- C28H29N3O6
- InChI Key
- MVQDCVUGKJYBTK-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H29N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23H,8,13-14,16-17H2,1-3H3
- IUPAC Name
- 3-(1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
- SMILES
- COC(=O)C1=C(C2=CC(=CC=C2)N(=O)=O)C(C(=O)OC2CCCN(CC3=CC=CC=C3)C2)=C(C)N=C1C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 209.98756 predictedDeepCCS 1.0 (2019) [M+H]+ 212.38313 predictedDeepCCS 1.0 (2019) [M+Na]+ 218.29564 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 73981773
- Predicted Properties
Property Value Source Water Solubility 0.00295 mg/mL ALOGPS logP 4.56 ALOGPS logP 4.82 Chemaxon logS -5.2 ALOGPS pKa (Strongest Basic) 7.95 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 114.55 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 139.44 m3·mol-1 Chemaxon Polarizability 52.67 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon