[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]methanol

• ChemBase编号: 167913
• 分子式: C20H26FNO2
• 平均质量: 331.4243432
• 单一同位素质量: 331.1947573
• SMILES: c1(ccc(cc1)c1c(c(nc(c1CO)C(C)C)C(C)C)COC)F
• Canonical SMILES: COCc1c(nc(c(c1c1ccc(cc1)F)CO)C(C)C)C(C)C
• InChI: InChI=1S/C20H26FNO2/c1-12(2)19-16(10-23)18(14-6-8-15(21)9-7-14)17(11-24-5)20(22-19)13(3)4/h6-9,12-13,23H,10-11H2,1-5H3
• InChIKey: AIDFFEQVXJRKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]methanol
• IUPAC传统名: [4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl]methanol
• 别名: 4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinemethanol; 2,6-Diisopropyl-4-(4-fluorophenyl)-3-hydroxymethyl-5-methoxypyridine

登记号

• CAS号: 124864-27-3
• PubChem SID: 162262046
• PubChem CID: 18926938

理论计算性质

• Acid pKa: 14.9213295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.120251
• LogD (pH = 7.4): 4.398651
• Log P: 4.4037123
• 摩尔折射率: 95.2225 cm^3
• 极化性: 37.745853 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Crystalline Solid