1-(3-chlorophenyl)-4-(2-methoxy-5-methylbenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 857743
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)c2c(ccc(c2)C)OC)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H21ClN2O3/c1-13-7-8-18(26-3)17(9-13)20(25)22-12-19(24)23(11-14(22)2)16-6-4-5-15(21)10-16/h4-10,14H,11-12H2,1-3H3
• InChIKey: HROUOAXIHPIZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(2-methoxy-5-methylbenzoyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(2-methoxy-5-methylbenzoyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(2-methoxy-5-methylbenzoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276916
• 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: 38.59743 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: 3.11
• LOG S: -4.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3