4-(3-chloro-4-methoxybenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 476353
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)OC)Cl)C(C1)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H21ClN2O3/c1-13-6-4-5-7-17(13)23-11-14(2)22(12-19(23)24)20(25)15-8-9-18(26-3)16(21)10-15/h4-10,14H,11-12H2,1-3H3
• InChIKey: IQLCCTSCBKJKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-methoxybenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-chloro-4-methoxybenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(3-chloro-4-methoxybenzoyl)-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.278599
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2524343
• LogD (pH = 7.4): 3.2524343
• Log P: 3.2524345
• 摩尔折射率: 101.1666 cm^3
• 极化性: 38.61752 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: 3.38
• LOG S: -4.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3