N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 358118
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(c2c(CNC(=O)c3c(c4ncc[nH]4)cccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H23N5O2/c27-16-6-4-12-26(14-16)20-15(5-3-9-24-20)13-25-21(28)18-8-2-1-7-17(18)19-22-10-11-23-19/h1-3,5,7-11,16,27H,4,6,12-14H2,(H,22,23)(H,25,28)
• InChIKey: QDAGBIMBXBKKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(1H-imidazol-2-yl)benzamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.353938
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6926858
• LogD (pH = 7.4): 1.896628
• Log P: 1.938627
• 摩尔折射率: 118.7908 cm^3
• 极化性: 41.014755 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 0.16
• LOG S: -3.4
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5