1-(cyclohexylmethyl)-N-cyclopropyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 715145
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H34N4O3/c32-25-23(26(33)28-21-11-12-21)18-29(17-20-7-3-1-4-8-20)19-24(25)27(34)31-15-13-30(14-16-31)22-9-5-2-6-10-22/h2,5-6,9-10,18-21H,1,3-4,7-8,11-17H2,(H,28,33)
• InChIKey: MEZKHUOBHIQMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-cyclopropyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-cyclopropyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-cyclopropyl-4-oxo-5-[(4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.205455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2028847
• LogD (pH = 7.4): 3.2064705
• Log P: 3.2065163
• 摩尔折射率: 132.899 cm^3
• 极化性: 50.37379 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -6.36
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6