4-{4-[2-(2-chlorophenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 780128
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H18ClN3O2/c1-14-12-24(17-8-6-15(11-22)7-9-17)20(26)13-23(14)19(25)10-16-4-2-3-5-18(16)21/h2-9,14H,10,12-13H2,1H3
• InChIKey: XKLRBGUTJUKCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-chlorophenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(2-chlorophenyl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(2-chlorophenyl)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.288986
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.732946
• LogD (pH = 7.4): 2.732946
• Log P: 2.732946
• 摩尔折射率: 99.4352 cm^3
• 极化性: 38.19392 Å^3
• 极化表面积: 64.41 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: 3.19
• LOG S: -4.87
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3