2-(2-oxo-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 570036
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(ncc(s1)CN1CC(=O)N(c2c(C#N)cccc2)CC1)N1CCCC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H21N5OS/c20-11-15-5-1-2-6-17(15)24-10-9-22(14-18(24)25)13-16-12-21-19(26-16)23-7-3-4-8-23/h1-2,5-6,12H,3-4,7-10,13-14H2
• InChIKey: KPUGDUAPOQSFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(2-oxo-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-1-yl)benzonitrile
• 别名: 2-(2-oxo-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 17.49948
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2197015
• LogD (pH = 7.4): 2.3627234
• Log P: 2.3648887
• 摩尔折射率: 102.2665 cm^3
• 极化性: 38.512756 Å^3
• 极化表面积: 63.47 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.82
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4