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

• ChemBase编号: 625017
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(C#N)ccc2)CC1)CC1CCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26N4/c22-14-18-5-2-6-19(13-18)15-24-10-7-20(8-11-24)21-23-9-12-25(21)16-17-3-1-4-17/h2,5-6,9,12-13,17,20H,1,3-4,7-8,10-11,15-16H2
• InChIKey: CYFLQUKPWJXCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({4-[1-(cyclobutylmethyl)-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): 0.13040583
• LogD (pH = 7.4): 2.4297075
• Log P: 3.4938576
• 摩尔折射率: 100.9537 cm^3
• 极化性: 38.745125 Å^3
• 极化表面积: 44.85 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: 2.79
• LOG S: -3.28
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5