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

• ChemBase编号: 331474
• 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)C1CCN(C(=O)Cc2cc(c(cc2)O)F)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)23-10-7-21-19(23)15-5-8-22(9-6-15)18(25)12-14-3-4-17(24)16(20)11-14/h3-4,7,10-11,13,15,24H,5-6,8-9,12H2,1-2H3
• InChIKey: PHEZCBLJHFYDCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.410145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6924306
• LogD (pH = 7.4): 2.2923818
• Log P: 2.3618963
• 摩尔折射率: 94.4343 cm^3
• 极化性: 35.83225 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: 1.95
• LOG S: -2.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4