[2-(2H5)cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol

• ChemBase编号: 165260
• 分子式: C19H16FNO
• 平均质量: 293.3348432
• 单一同位素质量: 293.12159236
• SMILES: c12c(c(c(c(n1)C1CC1)CO)c1ccc(cc1)F)cccc2
• Canonical SMILES: OCc1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1
• InChI: InChI=1S/C19H16FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-10,13,22H,5-6,11H2
• InChIKey: FIZDBNPUFMDGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(^2H₅)cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol
• IUPAC传统名: [2-(^2H₅)cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methanol
• 别名: 2-Cyclopropyl-4-(4'-fluorophenyl) Quinolyl-3-methanol-d5; 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinemethanol-d5

登记号

• PubChem SID: 162259393
• PubChem CID: 71315097

理论计算性质

• Acid pKa: 14.919828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0088534
• LogD (pH = 7.4): 4.063894
• Log P: 4.0646443
• 摩尔折射率: 84.1385 cm^3
• 极化性: 34.850594 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Beige Solid

详细说明

Toronto Research Chemicals - C988692

Pitavastatin intermediate.

参考文献

• Suzuki, M., et al.: Bioorg. Med. Chem. Lett., 9, 2977 (1999)