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

• ChemBase ID: 521796
• Molecular Formular: C29H38N4O3
• Molecular Mass: 490.63702
• Monoisotopic Mass: 490.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C29H38N4O3/c1-20-9-12-26(21(2)17-20)31-13-15-32(16-14-31)29(36)25-19-33(23-10-11-23)18-24(27(25)34)28(35)30-22-7-5-3-4-6-8-22/h9,12,17-19,22-23H,3-8,10-11,13-16H2,1-2H3,(H,30,35)
• InChIKey: JHOFHJJWVGPEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.21675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.347886
• LogD (pH = 7.4): 4.3627224
• Log P: 4.362915
• Molar Refractivity: 142.8516 cm^3
• Polarizability: 53.899868 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -8.13
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5