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

• ChemBase编号: 497501
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24N4/c21-12-17-4-1-2-5-18(17)14-23-10-3-6-19(15-23)20-22-9-11-24(20)13-16-7-8-16/h1-2,4-5,9,11,16,19H,3,6-8,10,13-15H2
• InChIKey: YHIUZUYLPYSXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({3-[1-(cyclopropylmethyl)-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): 0.46873832
• LogD (pH = 7.4): 2.4974751
• Log P: 3.2051964
• 摩尔折射率: 96.1987 cm^3
• 极化性: 36.900322 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: 2.33
• LOG S: -2.78
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5