3-[1-(2-hydroxypyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 373274
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)c1c(nccc1)O
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)c1cccnc1O)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-25(15-11-18-7-2-3-12-23-18)20(27)10-9-17-6-5-14-26(16-17)22(29)19-8-4-13-24-21(19)28/h2-4,7-8,12-13,17H,5-6,9-11,14-16H2,1H3,(H,24,28)
• InChIKey: DCKKMRKJKCZEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxypyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2-hydroxypyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(2-hydroxypyridin-3-yl)carbonyl]piperidin-3-yl}-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.017831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2003822
• LogD (pH = 7.4): 2.2427716
• Log P: 2.2443874
• 摩尔折射率: 110.7968 cm^3
• 极化性: 42.317226 Å^3
• 极化表面积: 86.63 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: 1
• Log P: -0.5
• LOG S: -1.67
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 7