4-(2-hydroxyacetyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 495060
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CO)c1c(c2ccccc2)cccc1
• Canonical SMILES: OCC(=O)N1CC(=O)N(CC1C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C19H20N2O3/c1-14-11-21(18(23)12-20(14)19(24)13-22)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,14,22H,11-13H2,1H3
• InChIKey: XOOBIKOUMVDURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxyacetyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-hydroxyacetyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-glycoloyl-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.618882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2684425
• LogD (pH = 7.4): 1.2684422
• Log P: 1.2684425
• 摩尔折射率: 91.0253 cm^3
• 极化性: 36.46188 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: 2.08
• LOG S: -3.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3