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

• ChemBase编号: 453568
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)Cc2cc(c(cc2)O)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)23-9-7-21-19(23)15-4-3-8-22(12-15)18(25)11-14-5-6-17(24)16(20)10-14/h5-7,9-10,13,15,24H,3-4,8,11-12H2,1-2H3
• InChIKey: GEJPVKGWJIJQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.409954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.862188
• LogD (pH = 7.4): 2.449944
• Log P: 2.5178037
• 摩尔折射率: 94.2803 cm^3
• 极化性: 35.83216 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: 2.0
• LOG S: -2.85
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4