3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 128601
• Molecular Formular: C36H39N3O6
• Molecular Mass: 609.71136
• Monoisotopic Mass: 609.28388598
• SMILES: [O-][N+](=O)c1cccc(c1)C1C(=C(NC(=C1C(=O)OCCCN1CCC(c2ccccc2)(c2ccccc2)CC1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3
• InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4,4-diphenylpiperidin-1-yl)propyl] 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: niguldipine
• Synonyms: Niguldipine

Database IDs

• CAS Number: 102993-22-6
• PubChem SID: 162222908
• PubChem CID: 1236
• CHEMBL: 41929
• Chemspider ID: 1199
• Wikipedia Title: Niguldipine

CALCULATED PROPERTIES

• Molar Refractivity: 186.8993 cm^3
• Polarizability: 66.689835 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.93182
• LogD (pH = 7.4): 3.4240158
• Log P: 5.5991387