1-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 657378
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCC(C(=O)N)CC1)O
• Canonical SMILES: NC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c22-19(25)18-9-14-23(15-10-18)16-21(27)11-5-13-24(20(21)26)12-4-8-17-6-2-1-3-7-17/h1-3,6-7,18,27H,4-5,8-16H2,(H2,22,25)
• InChIKey: IFBHWGQPGKESIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[3-hydroxy-2-oxo-1-(3-phenylpropyl)piperidin-3-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.447411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.270872
• LogD (pH = 7.4): -0.80978674
• Log P: 1.0360429
• 摩尔折射率: 105.4043 cm^3
• 极化性: 41.059013 Å^3
• 极化表面积: 86.87 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: 2
• Log P: 1.28
• LOG S: -3.02
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 7