{2-fluoro-5-[4-(morpholin-4-yl)phenyl]phenyl}methanol

• ChemBase编号: 496557
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: N1(c2ccc(c3cc(c(cc3)F)CO)cc2)CCOCC1
• Canonical SMILES: OCc1cc(ccc1F)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C17H18FNO2/c18-17-6-3-14(11-15(17)12-20)13-1-4-16(5-2-13)19-7-9-21-10-8-19/h1-6,11,20H,7-10,12H2
• InChIKey: ZRLOOFOGNLUSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[4-(morpholin-4-yl)phenyl]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[4-(morpholin-4-yl)phenyl]phenyl}methanol
• 别名: (4-fluoro-4'-morpholin-4-ylbiphenyl-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.502675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8853421
• LogD (pH = 7.4): 2.8853664
• Log P: 2.8853667
• 摩尔折射率: 81.7296 cm^3
• 极化性: 31.836454 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.89
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3