5-methyl-1-(2-methylphenyl)-4-(2-phenylacetyl)piperazin-2-one

• ChemBase编号: 480646
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)CN(C(=O)Cc2ccccc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: O=C(N1CC(=O)N(CC1C)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-15-8-6-7-11-18(15)22-13-16(2)21(14-20(22)24)19(23)12-17-9-4-3-5-10-17/h3-11,16H,12-14H2,1-2H3
• InChIKey: FXHBSVGCNAKZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-methylphenyl)-4-(2-phenylacetyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(2-methylphenyl)-4-(2-phenylacetyl)piperazin-2-one
• 别名: 5-methyl-1-(2-methylphenyl)-4-(phenylacetyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289292
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7862263
• LogD (pH = 7.4): 2.7862263
• Log P: 2.7862263
• 摩尔折射率: 93.95 cm^3
• 极化性: 36.254456 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3