1-(cyclohexylmethyl)-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 627712
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCC(CC1)N1CCCCC1)C
• InChI: InChI=1S/C27H42N4O3/c1-20(2)28-26(33)23-18-29(17-21-9-5-3-6-10-21)19-24(25(23)32)27(34)31-15-11-22(12-16-31)30-13-7-4-8-14-30/h18-22H,3-17H2,1-2H3,(H,28,33)
• InChIKey: XQFAUDMAEUBOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-isopropyl-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: 5-(1,4'-bipiperidin-1'-ylcarbonyl)-1-(cyclohexylmethyl)-N-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.342781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5256077
• LogD (pH = 7.4): 1.0872363
• Log P: 2.6532671
• 摩尔折射率: 135.8997 cm^3
• 极化性: 52.21327 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.43
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5