2-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 858475
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C20H23N3O/c21-13-17-5-1-2-6-18(17)14-22-9-11-23(12-10-22)15-19-7-3-4-8-20(19)16-24/h1-8,24H,9-12,14-16H2
• InChIKey: VZCVLQROJYNRQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.602875 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3829857
• LogD (pH = 7.4): 2.0914938
• Log P: 2.5749817
• 摩尔折射率: 97.8009 cm^3

Provided by Chembridge

• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.07