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

• ChemBase编号: 477807
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(C(=O)N2C(CO)CCCC2)c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O4/c33-20-23-13-7-9-16-32(23)28(36)25-19-31(17-14-21-10-6-8-15-29-21)18-24(26(25)34)27(35)30-22-11-4-2-1-3-5-12-22/h6,8,10,15,18-19,22-23,33H,1-5,7,9,11-14,16-17,20H2,(H,30,35)
• InChIKey: STISTXZGBWURSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8126745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5897217
• LogD (pH = 7.4): 2.6217282
• Log P: 2.622153
• 摩尔折射率: 138.3478 cm^3
• 极化性: 53.298172 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -6.62
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7