4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 467497
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: N1(CC(N(Cc2ccc(C#N)cc2)CC1)C)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C19H21N3/c1-16-14-22(19-5-3-2-4-6-19)12-11-21(16)15-18-9-7-17(13-20)8-10-18/h2-10,16H,11-12,14-15H2,1H3
• InChIKey: HSOUYLSDKUODPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]benzonitrile
• 别名: 4-[(2-methyl-4-phenylpiperazin-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): 1.5695432
• LogD (pH = 7.4): 3.3169825
• Log P: 3.9255536
• 摩尔折射率: 91.2897 cm^3
• 极化性: 34.783623 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: 3.27
• LOG S: -3.37
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3