{4-[(2,6-difluoro-4-methoxyphenyl)methyl]morpholin-3-yl}methanol

• ChemBase编号: 568674
• 分子式: C13H17F2NO3
• 平均质量: 273.2757864
• 单一同位素质量: 273.11764985
• SMILES: c1(CN2C(COCC2)CO)c(cc(cc1F)OC)F
• Canonical SMILES: OCC1COCCN1Cc1c(F)cc(cc1F)OC
• InChI: InChI=1S/C13H17F2NO3/c1-18-10-4-12(14)11(13(15)5-10)6-16-2-3-19-8-9(16)7-17/h4-5,9,17H,2-3,6-8H2,1H3
• InChIKey: PVQVYQGFPOEJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,6-difluoro-4-methoxyphenyl)methyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[(2,6-difluoro-4-methoxyphenyl)methyl]morpholin-3-yl}methanol
• 别名: [4-(2,6-difluoro-4-methoxybenzyl)morpholin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.038289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1285163
• LogD (pH = 7.4): 1.1926576
• Log P: 1.1935397
• 摩尔折射率: 66.5337 cm^3
• 极化性: 25.464046 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.42
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4