5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-cycloheptyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 410631
• Molecular Formular: C27H35ClN4O3
• Molecular Mass: 499.0448
• Monoisotopic Mass: 498.23976868
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C27H35ClN4O3/c1-19(2)32-17-21(26(34)29-20-9-5-3-4-6-10-20)25(33)22(18-32)27(35)31-15-13-30(14-16-31)24-12-8-7-11-23(24)28/h7-8,11-12,17-20H,3-6,9-10,13-16H2,1-2H3,(H,29,34)
• InChIKey: QYYNZNMYSJZMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-cycloheptyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-cycloheptyl-1-isopropyl-4-oxopyridine-3-carboxamide
• Synonyms: 5-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-N-cycloheptyl-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2479315
• LogD (pH = 7.4): 4.2479353
• Log P: 4.2479353
• Molar Refractivity: 139.5302 cm^3
• Polarizability: 52.982292 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -7.66
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 4