3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 500627
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(c1c(O)cncc1)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccncc1O
• InChI: InChI=1S/C20H24N4O3/c25-18-14-22-9-5-17(18)20(27)24-10-6-15(7-11-24)3-4-19(26)23-13-16-2-1-8-21-12-16/h1-2,5,8-9,12,14-15,25H,3-4,6-7,10-11,13H2,(H,23,26)
• InChIKey: PABVDIWTTRXVKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94338906
• LogD (pH = 7.4): 0.7312289
• Log P: 1.0298154
• 摩尔折射率: 101.4864 cm^3
• 极化性: 38.63727 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -1.74
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6