4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 772392
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(C(=O)N2CC(=O)N(CC2C)c2cc(ccc2)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C23H26N2O3/c1-16-5-4-6-19(13-16)25-14-17(2)24(15-21(25)26)22(27)23(11-12-23)18-7-9-20(28-3)10-8-18/h4-10,13,17H,11-12,14-15H2,1-3H3
• InChIKey: DUEDHEMIOYZWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2638297
• LogD (pH = 7.4): 3.2638297
• Log P: 3.2638297
• 摩尔折射率: 107.6865 cm^3
• 极化性: 41.721245 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.36
• LOG S: -4.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4