N-cyclohexyl-1-cyclopropyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 339910
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H36N4O3/c34-27-25(28(35)30-23-11-5-2-6-12-23)20-33(24-13-14-24)21-26(27)29(36)32-18-16-31(17-19-32)15-7-10-22-8-3-1-4-9-22/h1,3-4,7-10,20-21,23-24H,2,5-6,11-19H2,(H,30,35)/b10-7+
• InChIKey: RPDHQLOHGIAAMA-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-cyclopropyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-cyclopropyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-cyclohexyl-1-cyclopropyl-4-oxo-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7980113
• LogD (pH = 7.4): 3.321614
• Log P: 3.334772
• 摩尔折射率: 142.6009 cm^3
• 极化性: 54.27157 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -6.17
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7