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

• ChemBase编号: 771232
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(=O)C(O)(CNCC(=O)N)CCCN1CCc1ccccc1
• Canonical SMILES: NC(=O)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C16H23N3O3/c17-14(20)11-18-12-16(22)8-4-9-19(15(16)21)10-7-13-5-2-1-3-6-13/h1-3,5-6,18,22H,4,7-12H2,(H2,17,20)
• InChIKey: PHNALHDRQJHJTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6578825
• LogD (pH = 7.4): -0.944569
• Log P: -0.38670096
• 摩尔折射率: 83.2113 cm^3
• 极化性: 32.589027 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.56
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7