4-(hydroxymethyl)-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 762889
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c2nc([nH]c2ccc1)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C15H19N3O3/c1-10-16-12-4-2-3-11(13(12)17-10)14(20)18-7-5-15(21,9-19)6-8-18/h2-4,19,21H,5-9H2,1H3,(H,16,17)
• InChIKey: VGMRIVYIQHRNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.507814
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.96257323
• LogD (pH = 7.4): -0.77089494
• Log P: -0.76771253
• 摩尔折射率: 78.1872 cm^3
• 极化性: 30.810717 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.26
• LOG S: -1.54
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2