2-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)benzonitrile

• ChemBase编号: 473092
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: N1(CCN(Cc2c(C#N)cccc2)C)C(C)CCCC1
• Canonical SMILES: N#Cc1ccccc1CN(CCN1CCCCC1C)C
• InChI: InChI=1S/C17H25N3/c1-15-7-5-6-10-20(15)12-11-19(2)14-17-9-4-3-8-16(17)13-18/h3-4,8-9,15H,5-7,10-12,14H2,1-2H3
• InChIKey: SXGMUOXAGUJXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)benzonitrile
• IUPAC传统名: 2-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)benzonitrile
• 别名: 2-({methyl[2-(2-methylpiperidin-1-yl)ethyl]amino}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3565658
• LogD (pH = 7.4): 0.9014357
• Log P: 3.0563245
• 摩尔折射率: 84.9022 cm^3
• 极化性: 32.93686 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.05
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 5