N-cyclooctyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 347586
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O3/c1-20-10-9-15-31(16-20)27(34)24-19-30(17-22-13-7-8-14-28-22)18-23(25(24)32)26(33)29-21-11-5-3-2-4-6-12-21/h7-8,13-14,18-21H,2-6,9-12,15-17H2,1H3,(H,29,33)
• InChIKey: FNTMVPIPVHBUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.173507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.363058
• LogD (pH = 7.4): 3.3802245
• Log P: 3.380448
• 摩尔折射率: 132.1575 cm^3
• 极化性: 50.900883 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -6.31
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5