N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 650629
• Molecular Formular: C29H38N4O3
• Molecular Mass: 490.63702
• Monoisotopic Mass: 490.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCCN1CCC(CC1)c1ccccc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H38N4O3/c34-27-25(19-33(24-11-12-24)20-26(27)29(36)31-23-9-5-2-6-10-23)28(35)30-15-18-32-16-13-22(14-17-32)21-7-3-1-4-8-21/h1,3-4,7-8,19-20,22-24H,2,5-6,9-18H2,(H,30,35)(H,31,36)
• InChIKey: FPDPULSMAJPAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-1-cyclopropyl-4-oxo-N'-[2-(4-phenyl-1-piperidinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0974318
• LogD (pH = 7.4): 2.784021
• Log P: 3.2194214
• Molar Refractivity: 141.5276 cm^3
• Polarizability: 54.36237 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -7.26
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 8