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

• ChemBase编号: 773835
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(C#N)cc2)CC1)CC1CCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H24N4O/c22-14-16-4-6-19(7-5-16)21(26)24-11-8-18(9-12-24)20-23-10-13-25(20)15-17-2-1-3-17/h4-7,10,13,17-18H,1-3,8-9,11-12,15H2
• InChIKey: STNPBGZPBUKPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 4-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}benzonitrile
• 别名: 4-({4-[1-(cyclobutylmethyl)-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): 2.1701012
• LogD (pH = 7.4): 2.8199358
• Log P: 2.8504534
• 摩尔折射率: 101.2828 cm^3
• 极化性: 38.273346 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: 1.69
• LOG S: -3.45
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 4