4-[4-(3-methoxyphenyl)benzoyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 731029
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2ccc(c3cc(OC)ccc3)cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16(2)15-24-12-13-25(17(3)22(24)26)23(27)19-10-8-18(9-11-19)20-6-5-7-21(14-20)28-4/h5-11,14,16-17H,12-13,15H2,1-4H3
• InChIKey: MTUMMOXNKIPWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)benzoyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[4-(3-methoxyphenyl)benzoyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-4-[(3'-methoxy-4-biphenylyl)carbonyl]-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625944
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5207276
• LogD (pH = 7.4): 3.5207276
• Log P: 3.5207276
• 摩尔折射率: 110.4985 cm^3
• 极化性: 43.68582 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5