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

• ChemBase编号: 852013
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O/c1-2-17-20-9-11-21(17)13-18(23)22-10-4-3-8-16(22)14-6-5-7-15(19)12-14/h5-7,9,11-12,16H,2-4,8,10,13H2,1H3
• InChIKey: YXTOZJSSEDJOKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8153077
• LogD (pH = 7.4): 2.6224954
• Log P: 2.7977536
• 摩尔折射率: 87.3185 cm^3
• 极化性: 33.36909 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4