N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methoxy-3-methylbenzamide

• ChemBase编号: 758342
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2c(CNC(=O)c3cc(c(cc3)OC)C)cccn2)CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C20H25N3O3/c1-14-11-15(7-8-18(14)26-2)20(25)22-12-16-5-3-9-21-19(16)23-10-4-6-17(24)13-23/h3,5,7-9,11,17,24H,4,6,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: XFCINQIBPWJGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methoxy-3-methylbenzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methoxy-3-methylbenzamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-4-methoxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.664877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7082884
• LogD (pH = 7.4): 2.365059
• Log P: 2.388077
• 摩尔折射率: 102.2388 cm^3
• 极化性: 38.219414 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.8
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4