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

• ChemBase编号: 612793
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(=O)C(CNC(C(=O)N)(C)C)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: NC(=O)C(NCC1(O)CCCN(C1=O)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-18(2,16(20)23)21-14-19(25)11-7-13-22(17(19)24)12-6-10-15-8-4-3-5-9-15/h3-5,8-9,21,25H,6-7,10-14H2,1-2H3,(H2,20,23)
• InChIKey: WBTVMXNBDWTVNC-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)-2-methylpropanamide
• IUPAC传统名: 2-({[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}amino)-2-methylpropanamide
• 别名: N~2~-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 12.450064
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3714116
• LogD (pH = 7.4): 0.36137024
• Log P: 1.0593978
• 摩尔折射率: 97.0195 cm^3
• 极化性: 38.105076 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: 0.92
• LOG S: -2.52
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8