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

• ChemBase编号: 708203
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26N4/c22-13-18-7-1-2-8-19(18)15-24-11-4-9-20(16-24)21-23-10-12-25(21)14-17-5-3-6-17/h1-2,7-8,10,12,17,20H,3-6,9,11,14-16H2
• InChIKey: LQGIAQIHJDVJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({3-[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): 0.91330695
• LogD (pH = 7.4): 2.9420438
• Log P: 3.649765
• 摩尔折射率: 100.7997 cm^3
• 极化性: 38.74507 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: 2.9
• LOG S: -3.37
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5