5-[(4,4-difluoropiperidin-1-yl)methyl]-8-methylquinoline

• ChemBase编号: 578471
• 分子式: C16H18F2N2
• 平均质量: 276.3243264
• 单一同位素质量: 276.14380503
• SMILES: C1(CCN(Cc2c3c(nccc3)c(cc2)C)CC1)(F)F
• Canonical SMILES: Cc1ccc(c2c1nccc2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C16H18F2N2/c1-12-4-5-13(14-3-2-8-19-15(12)14)11-20-9-6-16(17,18)7-10-20/h2-5,8H,6-7,9-11H2,1H3
• InChIKey: RZMIORFPKFQTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-methylquinoline
• IUPAC传统名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-methylquinoline
• 别名: 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-methylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.83023447
• LogD (pH = 7.4): 2.5917315
• Log P: 3.6554427
• 摩尔折射率: 75.1658 cm^3
• 极化性: 29.911325 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.83
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 2