2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 522061
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(c2c(C#N)cccc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H29N3O/c1-23(2,27)12-11-19-7-9-20(10-8-19)18-25-13-15-26(16-14-25)22-6-4-3-5-21(22)17-24/h3-10,27H,11-16,18H2,1-2H3
• InChIKey: GKHOIUHEASLDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)benzonitrile
• 别名: 2-{4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9878988
• LogD (pH = 7.4): 3.6940515
• Log P: 4.1720104
• 摩尔折射率: 112.0998 cm^3
• 极化性: 42.672802 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.93
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6