3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 571763
• 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(O)cncc1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)c1ccncc1O)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-25(14-10-18-6-2-3-11-24-18)21(28)8-7-17-5-4-13-26(16-17)22(29)19-9-12-23-15-20(19)27/h2-3,6,9,11-12,15,17,27H,4-5,7-8,10,13-14,16H2,1H3
• InChIKey: IGCPQLKKOMIIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(3-hydroxyisonicotinoyl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.3906546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.592659
• LogD (pH = 7.4): 1.352074
• Log P: 1.6499299
• 摩尔折射率: 110.4833 cm^3
• 极化性: 42.313995 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: 0.69
• LOG S: -1.38
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 7