2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)acetamide

• ChemBase编号: 824783
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)C(O)(CNCC(=O)N)CCCN1CCCc1ccccc1
• Canonical SMILES: NC(=O)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C17H25N3O3/c18-15(21)12-19-13-17(23)9-5-11-20(16(17)22)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,19,23H,4-5,8-13H2,(H2,18,21)
• InChIKey: KDPRATXFMJUXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)acetamide
• IUPAC传统名: 2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)acetamide
• 别名: N~2~-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.450887
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2133138
• LogD (pH = 7.4): -0.50000036
• Log P: 0.05786771
• 摩尔折射率: 87.8123 cm^3
• 极化性: 34.42704 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.03
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8