2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 615242
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H26FN3O/c1-2-19-22-11-13-23(19)15-20(25)24-12-5-6-16(14-24)9-10-17-7-3-4-8-18(17)21/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14-15H2,1H3
• InChIKey: PDAPYBHUJAGQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-[2-(2-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.418981
• LogD (pH = 7.4): 3.2261686
• Log P: 3.4014275
• 摩尔折射率: 96.8043 cm^3
• 极化性: 36.97514 Å^3
• 极化表面积: 38.13 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: 3.58
• LOG S: -4.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6