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

• ChemBase编号: 719546
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: N1(C(=O)CN(C(=O)CN2C(=O)CCC2)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H20ClN3O3/c1-12-9-21(14-5-2-4-13(18)8-14)17(24)11-20(12)16(23)10-19-7-3-6-15(19)22/h2,4-5,8,12H,3,6-7,9-11H2,1H3
• InChIKey: PXGHHWPPHYMHJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3879056
• LogD (pH = 7.4): 0.38790563
• Log P: 0.38790563
• 摩尔折射率: 89.5872 cm^3
• 极化性: 34.67996 Å^3
• 极化表面积: 60.93 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: 1.36
• LOG S: -2.91
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3