1-(furan-3-ylmethyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 624996
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1(c(ncc1)C)CCC1CCN(Cc2cocc2)CC1
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C16H23N3O/c1-14-17-6-10-19(14)9-4-15-2-7-18(8-3-15)12-16-5-11-20-13-16/h5-6,10-11,13,15H,2-4,7-9,12H2,1H3
• InChIKey: UHWSOGMGXZQBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(3-furylmethyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0462985
• LogD (pH = 7.4): 0.45280874
• Log P: 1.9202571
• 摩尔折射率: 80.4233 cm^3
• 极化性: 30.809637 Å^3
• 极化表面积: 34.2 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: 1.52
• LOG S: -1.48
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5