2-(4-hydroxypiperidin-1-yl)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide

• ChemBase编号: 705248
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H26N4O2/c1-13(2)22-16-6-4-3-5-15(16)20-17(22)11-19-18(24)12-21-9-7-14(23)8-10-21/h3-6,13-14,23H,7-12H2,1-2H3,(H,19,24)
• InChIKey: AIRGAGKBSAQHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(4-hydroxypiperidin-1-yl)-N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 极化性: 37.444763 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.47892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.049179
• LogD (pH = 7.4): 0.3459502
• Log P: 0.4839026
• 摩尔折射率: 93.4301 cm^3

Provided by Chembridge

• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.28