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

• ChemBase ID: 848777
• Molecular Formular: C27H33ClN4O3
• Molecular Mass: 497.02892
• Monoisotopic Mass: 496.22411862
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C27H33ClN4O3/c28-23-9-5-6-10-24(23)30-13-15-31(16-14-30)27(35)22-18-32(20-11-12-20)17-21(25(22)33)26(34)29-19-7-3-1-2-4-8-19/h5-6,9-10,17-20H,1-4,7-8,11-16H2,(H,29,34)
• InChIKey: CJVKZSIGEVVSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9401128
• LogD (pH = 7.4): 3.940117
• Log P: 3.940117
• Molar Refractivity: 137.574 cm^3
• Polarizability: 52.260056 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: 1.93
• LOG S: -7.71
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5