4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 790947
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CN(C(=O)[C@@H](C2CCCCC2)O)CC1)c1c(C)cccc1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H26N2O3/c1-14-7-5-6-10-16(14)21-12-11-20(13-17(21)22)19(24)18(23)15-8-3-2-4-9-15/h5-7,10,15,18,23H,2-4,8-9,11-13H2,1H3/t18-/m1/s1
• InChIKey: QRTWGBYRQVGWRY-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.924779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.044303
• LogD (pH = 7.4): 2.0443017
• Log P: 2.044303
• 摩尔折射率: 92.0018 cm^3
• 极化性: 35.764126 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.91
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3