4-(hydroxymethyl)-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 554704
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C18H27N3O2/c1-14(2)11-21-16-6-4-3-5-15(16)19-17(21)12-20-9-7-18(23,13-22)8-10-20/h3-6,14,22-23H,7-13H2,1-2H3
• InChIKey: DIRYWQKUOWQVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14321393
• LogD (pH = 7.4): 1.1678041
• Log P: 1.2937727
• 摩尔折射率: 91.3853 cm^3
• 极化性: 36.864628 Å^3
• 极化表面积: 61.52 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: 2.19
• LOG S: -2.38
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5