1-(4-chlorophenyl)-5-methyl-4-[2-(2-methylphenoxy)acetyl]piperazin-2-one

• ChemBase编号: 484786
• 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)COc2c(C)cccc2)C(C1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)COc1ccccc1C
• InChI: InChI=1S/C20H21ClN2O3/c1-14-5-3-4-6-18(14)26-13-20(25)22-12-19(24)23(11-15(22)2)17-9-7-16(21)8-10-17/h3-10,15H,11-13H2,1-2H3
• InChIKey: BKRFVWQRLNOKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-5-methyl-4-[2-(2-methylphenoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-5-methyl-4-[2-(2-methylphenoxy)acetyl]piperazin-2-one
• 别名: 1-(4-chlorophenyl)-5-methyl-4-[(2-methylphenoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.260099
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0728347
• LogD (pH = 7.4): 3.0728347
• Log P: 3.0728347
• 摩尔折射率: 99.995 cm^3
• 极化性: 38.80762 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4