3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 335697
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(C2CN(Cc3cc(C#N)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H20N4/c1-20-9-7-19-17(20)16-6-3-8-21(13-16)12-15-5-2-4-14(10-15)11-18/h2,4-5,7,9-10,16H,3,6,8,12-13H2,1H3
• InChIKey: QALRMIVEXVWODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9795988
• LogD (pH = 7.4): 1.0731244
• Log P: 2.4246192
• 摩尔折射率: 84.2567 cm^3
• 极化性: 32.100807 Å^3
• 极化表面积: 44.85 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: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.72
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 3