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

• ChemBase编号: 425985
• 分子式: C27H40N4O3
• 平均质量: 468.6315
• 单一同位素质量: 468.31004116
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C27H40N4O3/c32-25-23(26(33)28-21-9-10-21)18-29(17-20-7-3-1-4-8-20)19-24(25)27(34)31-15-11-22(12-16-31)30-13-5-2-6-14-30/h18-22H,1-17H2,(H,28,33)
• InChIKey: GWMKZZDTJCIZTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.44

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.242159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8334261
• LogD (pH = 7.4): 0.7794179
• Log P: 2.3454487
• 摩尔折射率: 133.9435 cm^3
• 极化性: 51.487213 Å^3
• 极化表面积: 72.96 Å^2