2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 314394
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c(C#N)cccc2)CC1)CC1CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H22N4O/c21-13-17-3-1-2-4-18(17)20(25)23-10-7-16(8-11-23)19-22-9-12-24(19)14-15-5-6-15/h1-4,9,12,15-16H,5-8,10-11,14H2
• InChIKey: FQFVFEVIJHLSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• 别名: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7255325
• LogD (pH = 7.4): 2.3753672
• Log P: 2.4058847
• 摩尔折射率: 96.6818 cm^3
• 极化性: 36.434902 Å^3
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4