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

• ChemBase编号: 703404
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=O)C(O)(CNCC(=O)N2CCNCC2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H30N4O3/c25-18(23-13-9-21-10-14-23)15-22-16-20(27)8-4-11-24(19(20)26)12-7-17-5-2-1-3-6-17/h1-3,5-6,21-22,27H,4,7-16H2
• InChIKey: ZHBHOOZWIPCVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-oxo-2-(piperazin-1-yl)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[2-oxo-2-(piperazin-1-yl)ethyl]amino}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(2-oxo-2-piperazin-1-ylethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.450981
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.106407
• LogD (pH = 7.4): -1.6661102
• Log P: -0.4752772
• 摩尔折射率: 103.7601 cm^3
• 极化性: 40.74745 Å^3
• 极化表面积: 84.91 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: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7