2-(3-hydroxypiperidin-1-yl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 792049
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H20N4O3/c20-11-2-1-5-19(8-11)9-14(21)16-7-10-3-4-12-13(6-10)18-15(22)17-12/h3-4,6,11,20H,1-2,5,7-9H2,(H,16,21)(H2,17,18,22)
• InChIKey: XRGZJNCOGFYKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(3-hydroxypiperidin-1-yl)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.700057
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.9992886
• LogD (pH = 7.4): -0.4780892
• Log P: -0.2430146
• 摩尔折射率: 84.8445 cm^3
• 极化性: 31.15403 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.3
• LOG S: -2.47
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4