4-[2-(4-chlorophenoxy)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 562157
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(Cl)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H19ClN2O3/c1-14-4-2-3-5-17(14)22-11-10-21(12-18(22)23)19(24)13-25-16-8-6-15(20)7-9-16/h2-9H,10-13H2,1H3
• InChIKey: YFPKBOKOOSVJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenoxy)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-chlorophenoxy)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(4-chlorophenoxy)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.271398
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6562598
• LogD (pH = 7.4): 2.6562598
• Log P: 2.6562598
• 摩尔折射率: 95.5762 cm^3
• 极化性: 36.967182 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: 3.05
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4