3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 436488
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O/c1-2-18-21-11-14-22(18)13-10-19(24)23-12-4-3-5-17(23)15-6-8-16(20)9-7-15/h6-9,11,14,17H,2-5,10,12-13H2,1H3
• InChIKey: JSOOUJXZQFZIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-(4-fluorophenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0408113
• LogD (pH = 7.4): 2.8378263
• Log P: 3.0347662
• 摩尔折射率: 92.0179 cm^3
• 极化性: 35.20747 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5