4-[4-(4-chloro-3-methylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 508464
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C20H18ClN3O2/c1-13-9-16(5-8-18(13)21)20(26)23-12-19(25)24(11-14(23)2)17-6-3-15(10-22)4-7-17/h3-9,14H,11-12H2,1-2H3
• InChIKey: CRLZZESILBULEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chloro-3-methylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(4-chloro-3-methylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-[4-(4-chloro-3-methylbenzoyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.278294
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2662017
• LogD (pH = 7.4): 3.2662017
• Log P: 3.2662017
• 摩尔折射率: 100.425 cm^3
• 极化性: 37.90771 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.5
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2