1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 568263
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C2CN(C(=O)Cc3cc(c(cc3)O)F)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H22FN3O2/c1-2-21-9-7-20-18(21)14-4-3-8-22(12-14)17(24)11-13-5-6-16(23)15(19)10-13/h5-7,9-10,14,23H,2-4,8,11-12H2,1H3
• InChIKey: SJKJIBFISUGTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.410143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4318739
• LogD (pH = 7.4): 2.031728
• Log P: 2.1012287
• 摩尔折射率: 89.8615 cm^3
• 极化性: 33.998188 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4