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

• ChemBase编号: 487394
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(Cc2c(C#N)cccc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C24H31N3O/c1-24(2,28)12-11-20-7-9-21(10-8-20)18-26-13-15-27(16-14-26)19-23-6-4-3-5-22(23)17-25/h3-10,28H,11-16,18-19H2,1-2H3
• InChIKey: UWCPAKJDWARGER-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)methyl]benzonitrile
• IUPAC传统名: 2-[(4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-1-yl)methyl]benzonitrile
• 别名: 2-({4-[4-(3-hydroxy-3-methylbutyl)benzyl]-1-piperazinyl}methyl)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): 1.5464832
• LogD (pH = 7.4): 3.309731
• Log P: 4.0053635
• 摩尔折射率: 116.2139 cm^3
• 极化性: 44.912247 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.13
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 7