N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 669556
• 分子式: C28H42N4O3
• 平均质量: 482.65808
• 单一同位素质量: 482.32569122
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1
• InChI: InChI=1S/C28H42N4O3/c1-20(30-13-5-6-14-30)22-11-15-31(16-12-22)28(35)25-19-32(23-9-10-23)18-24(26(25)33)27(34)29-17-21-7-3-2-4-8-21/h18-23H,2-17H2,1H3,(H,29,34)
• InChIKey: YGJUYIHYYRNXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.345722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65869504
• LogD (pH = 7.4): 0.41332495
• Log P: 2.778056
• 摩尔折射率: 138.5793 cm^3
• 极化性: 53.32715 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: 1.67
• LOG S: -5.71
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7