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

• ChemBase编号: 447396
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H22FNO3/c1-14-4-2-3-5-19(14)25-16-8-10-22(11-9-16)20(24)13-15-6-7-18(23)17(21)12-15/h2-7,12,16,23H,8-11,13H2,1H3
• InChIKey: SNLCDYUQZYOVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[4-(2-methylphenoxy)-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): 3.255639
• LogD (pH = 7.4): 3.2157238
• Log P: 3.256173
• 摩尔折射率: 94.2039 cm^3
• 极化性: 36.002853 Å^3
• 极化表面积: 49.77 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: 3.58
• LOG S: -4.18
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4