4-(2,5-dimethylbenzoyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 695348
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H24N2O3/c1-14-5-6-15(2)19(11-14)21(25)22-13-20(24)23(12-16(22)3)17-7-9-18(26-4)10-8-17/h5-11,16H,12-13H2,1-4H3
• InChIKey: AKVFTZUIBUBEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylbenzoyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(2,5-dimethylbenzoyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-(2,5-dimethylbenzoyl)-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.285796
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.161811
• LogD (pH = 7.4): 3.161811
• Log P: 3.161811
• 摩尔折射率: 101.403 cm^3
• 极化性: 38.47441 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.39
• LOG S: -3.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3