4-(5-methyl-4-{2-[3-(methylsulfanyl)phenyl]acetyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 612420
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(=O)Cc2cc(SC)ccc2)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H21N3O2S/c1-15-13-24(18-8-6-16(12-22)7-9-18)21(26)14-23(15)20(25)11-17-4-3-5-19(10-17)27-2/h3-10,15H,11,13-14H2,1-2H3
• InChIKey: VHMGKKTVQHONPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-4-{2-[3-(methylsulfanyl)phenyl]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(5-methyl-4-{2-[3-(methylsulfanyl)phenyl]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-(5-methyl-4-{[3-(methylthio)phenyl]acetyl}-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): 2.7571182
• LogD (pH = 7.4): 2.7571182
• Log P: 2.7571182
• 摩尔折射率: 107.3893 cm^3
• 极化性: 41.199127 Å^3
• 极化表面积: 64.41 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: 3.08
• LOG S: -4.86
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4