3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 561172
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(n(ccn1)C)C1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H20N4/c1-20-10-7-19-17(20)16-5-8-21(9-6-16)13-15-4-2-3-14(11-15)12-18/h2-4,7,10-11,16H,5-6,8-9,13H2,1H3
• InChIKey: FYUCMMATAFATMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(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): -1.1027591
• LogD (pH = 7.4): 1.1989523
• Log P: 2.2687118
• 摩尔折射率: 84.4107 cm^3
• 极化性: 32.101192 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: 1.33
• LOG S: -1.64
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 3