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

• ChemBase编号: 474417
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H22FNO4/c1-25-18-4-2-3-5-19(18)26-15-8-10-22(11-9-15)20(24)13-14-6-7-17(23)16(21)12-14/h2-7,12,15,23H,8-11,13H2,1H3
• InChIKey: AMCQYRLWFVFHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5845463
• LogD (pH = 7.4): 2.5446312
• Log P: 2.5850801
• 摩尔折射率: 95.6259 cm^3
• 极化性: 36.779602 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.75
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5