2-(3-fluoro-4-hydroxyphenyl)-1-[2-(3-methoxypropyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 604821
• 分子式: C17H24FNO3
• 平均质量: 309.3757632
• 单一同位素质量: 309.17402185
• SMILES: C(=O)(N1C(CCCOC)CCCC1)Cc1cc(c(cc1)O)F
• Canonical SMILES: COCCCC1CCCCN1C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H24FNO3/c1-22-10-4-6-14-5-2-3-9-19(14)17(21)12-13-7-8-16(20)15(18)11-13/h7-8,11,14,20H,2-6,9-10,12H2,1H3
• InChIKey: PNQYPCVSDVYKAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5304866
• LogD (pH = 7.4): 2.4905713
• Log P: 2.5310204
• 摩尔折射率: 83.5442 cm^3
• 极化性: 32.045036 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6