N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-phenyl-1H-imidazole-5-carboxamide

• ChemBase编号: 500648
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-17-9-5-11-26(13-17)20-16(8-4-10-22-20)12-23-21(28)19-18(24-14-25-19)15-6-2-1-3-7-15/h1-4,6-8,10,14,17,27H,5,9,11-13H2,(H,23,28)(H,24,25)
• InChIKey: GOUGKGWRIQWBGI-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-phenyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-phenyl-3H-imidazole-4-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-phenyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167185
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.163117
• LogD (pH = 7.4): 1.842937
• Log P: 1.8669336
• 摩尔折射率: 108.3309 cm^3
• 极化性: 41.705154 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: 2.01
• LOG S: -3.67
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5