2-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 630748
• 分子式: C19H20FN3
• 平均质量: 309.3806032
• 单一同位素质量: 309.16412588
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3/c20-18-6-8-19(9-7-18)23-11-3-10-22(12-13-23)15-17-5-2-1-4-16(17)14-21/h1-2,4-9H,3,10-13,15H2
• InChIKey: OBEQHKBRLATNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• 别名: 2-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5337565
• LogD (pH = 7.4): 3.2380834
• Log P: 3.7116401
• 摩尔折射率: 91.9527 cm^3
• 极化性: 34.386696 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.36
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3