1-(4-chlorophenyl)-4-(2-methoxy-4-methylbenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 531438
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-13-4-9-17(18(10-13)26-3)20(25)22-12-19(24)23(11-14(22)2)16-7-5-15(21)6-8-16/h4-10,14H,11-12H2,1-3H3
• InChIKey: YFWQKZDBIGEYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-(2-methoxy-4-methylbenzoyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-4-(2-methoxy-4-methylbenzoyl)-5-methylpiperazin-2-one
• 别名: 1-(4-chlorophenyl)-4-(2-methoxy-4-methylbenzoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.280051
• 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: 38.59409 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: 3.22
• LOG S: -4.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3