4-(3-hydroxypropanoyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 550376
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CN(C(=O)CCO)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: OCCC(=O)N1CC(=O)N(CC1C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-15-13-22(20(25)14-21(15)19(24)11-12-23)18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-10,15,23H,11-14H2,1H3
• InChIKey: WUZNPIVUGHRMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxypropanoyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-hydroxypropanoyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-(3-hydroxypropanoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.157098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5054553
• LogD (pH = 7.4): 1.5054553
• Log P: 1.5054553
• 摩尔折射率: 95.7247 cm^3
• 极化性: 38.30584 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 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: -3.44
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4