1-(4-chlorophenyl)-5-methyl-4-[2-(3-methylphenyl)acetyl]piperazin-2-one

• ChemBase编号: 354290
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: N1(C(=O)Cc2cc(ccc2)C)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H21ClN2O2/c1-14-4-3-5-16(10-14)11-19(24)22-13-20(25)23(12-15(22)2)18-8-6-17(21)7-9-18/h3-10,15H,11-13H2,1-2H3
• InChIKey: QCZBWGZODWOVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-5-methyl-4-[2-(3-methylphenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-5-methyl-4-[2-(3-methylphenyl)acetyl]piperazin-2-one
• 别名: 1-(4-chlorophenyl)-5-methyl-4-[(3-methylphenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.290796
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.390271
• LogD (pH = 7.4): 3.390271
• Log P: 3.390271
• 摩尔折射率: 98.7548 cm^3
• 极化性: 38.11313 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3