2-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 460452
• 分子式: C19H20F3N5
• 平均质量: 375.3908096
• 单一同位素质量: 375.16708033
• SMILES: c1(N2CCN(Cc3c(C#N)cccc3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C19H20F3N5/c20-19(21,22)7-5-17-6-8-24-18(25-17)27-11-9-26(10-12-27)14-16-4-2-1-3-15(16)13-23/h1-4,6,8H,5,7,9-12,14H2
• InChIKey: CCIOLELJTOISHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.914095
• LogD (pH = 7.4): 3.7015128
• Log P: 3.7308905
• 摩尔折射率: 98.0839 cm^3
• 极化性: 35.755154 Å^3
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.73
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 5