N-cyclooctyl-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 499697
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O3/c1-21-12-17-32(18-13-21)28(35)25-20-31(16-14-22-9-7-8-15-29-22)19-24(26(25)33)27(34)30-23-10-5-3-2-4-6-11-23/h7-9,15,19-21,23H,2-6,10-14,16-18H2,1H3,(H,30,34)
• InChIKey: XWJUNCXAFKWRKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.507076
• LogD (pH = 7.4): 3.5390823
• Log P: 3.5395072
• 摩尔折射率: 136.9339 cm^3
• 极化性: 52.667522 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: 2.48
• LOG S: -7.12
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6