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

• ChemBase编号: 523372
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1c1cccnc1)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C27H34N4O3/c32-25-22(26(33)29-15-19-7-2-1-3-8-19)17-30(21-11-12-21)18-23(25)27(34)31-14-5-4-10-24(31)20-9-6-13-28-16-20/h6,9,13,16-19,21,24H,1-5,7-8,10-12,14-15H2,(H,29,33)
• InChIKey: LSIBXBKNOOPEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.193565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8166227
• LogD (pH = 7.4): 2.8842576
• Log P: 2.8852105
• 摩尔折射率: 130.6183 cm^3
• 极化性: 50.17386 Å^3
• 极化表面积: 82.61 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: 1.9
• LOG S: -6.29
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6