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

• ChemBase编号: 346103
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C)C
• InChI: InChI=1S/C23H28N2O2/c1-16(2)12-19-8-10-20(11-9-19)23(27)24-15-22(26)25(14-18(24)4)21-7-5-6-17(3)13-21/h5-11,13,16,18H,12,14-15H2,1-4H3
• InChIKey: SKGLXBWXBBZURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylphenyl)-4-[4-(2-methylpropyl)benzoyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(3-methylphenyl)-4-[4-(2-methylpropyl)benzoyl]piperazin-2-one
• 别名: 4-(4-isobutylbenzoyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279903
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.495639
• LogD (pH = 7.4): 4.495639
• Log P: 4.495639
• 摩尔折射率: 108.6904 cm^3
• 极化性: 41.485954 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4