2-fluoro-4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 337152
• 分子式: C19H21F2NO3
• 平均质量: 349.3717464
• 单一同位素质量: 349.14894998
• SMILES: c1(c(cc(cc1OC)CN1CCC(Oc2c(F)cccc2)CC1)F)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)Oc2ccccc2F)cc(c1O)F
• InChI: InChI=1S/C19H21F2NO3/c1-24-18-11-13(10-16(21)19(18)23)12-22-8-6-14(7-9-22)25-17-5-3-2-4-15(17)20/h2-5,10-11,14,23H,6-9,12H2,1H3
• InChIKey: RAQISRIHJGTARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-fluoro-4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-fluoro-4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.030182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7472483
• LogD (pH = 7.4): 3.184882
• Log P: 3.2878194
• 摩尔折射率: 91.4618 cm^3
• 极化性: 34.929787 Å^3
• 极化表面积: 41.93 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: 3.19
• LOG S: -3.46
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5