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

• ChemBase编号: 781554
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H22N4OS/c1-15-18(25-14-21-15)6-7-19(24)23-10-8-22(9-11-23)13-17-5-3-2-4-16(17)12-20/h2-5,14H,6-11,13H2,1H3
• InChIKey: WJWXMJUCDYBZND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6168185
• LogD (pH = 7.4): 2.0371327
• Log P: 2.0462635
• 摩尔折射率: 99.7045 cm^3
• 极化性: 38.02181 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.33
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5