{2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol

• ChemBase编号: 426617
• 分子式: C18H20FNO2
• 平均质量: 301.3553032
• 单一同位素质量: 301.14780711
• SMILES: O(c1c(cc(CN2CCCC2)cc1)F)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1Oc1ccc(cc1F)CN1CCCC1
• InChI: InChI=1S/C18H20FNO2/c19-16-11-14(12-20-9-3-4-10-20)7-8-18(16)22-17-6-2-1-5-15(17)13-21/h1-2,5-8,11,21H,3-4,9-10,12-13H2
• InChIKey: ZEARHZGSLWDZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol
• IUPAC传统名: {2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol
• 别名: {2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.662542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60958546
• LogD (pH = 7.4): 2.3827906
• Log P: 3.1960795
• 摩尔折射率: 85.4148 cm^3
• 极化性: 32.759823 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.96
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5