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

• ChemBase编号: 781242
• 分子式: C27H40N4O3
• 平均质量: 468.6315
• 单一同位素质量: 468.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C27H40N4O3/c32-25-23(26(33)28-17-20-7-3-1-4-8-20)18-31(21-9-10-21)19-24(25)27(34)30-15-11-22(12-16-30)29-13-5-2-6-14-29/h18-22H,1-17H2,(H,28,33)
• InChIKey: JNNDVELULLOPSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.35124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83342624
• LogD (pH = 7.4): 0.7794178
• 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
• 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: 1.21
• LOG S: -5.85
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6