4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(pent-2-yn-1-yl)piperidine

• ChemBase编号: 385811
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: n1(c(ncc1)C1CCN(CC1)CC#CCC)CC1CCC1
• Canonical SMILES: CCC#CCN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H27N3/c1-2-3-4-11-20-12-8-17(9-13-20)18-19-10-14-21(18)15-16-6-5-7-16/h10,14,16-17H,2,5-9,11-13,15H2,1H3
• InChIKey: CDYRMTRJPJFKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(pent-2-yn-1-yl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(pent-2-yn-1-yl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-pentyn-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.048090328
• LogD (pH = 7.4): 2.5766163
• Log P: 3.4223702
• 摩尔折射率: 88.3015 cm^3
• 极化性: 33.590668 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.09
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6