2-[(4,4-difluoropiperidin-1-yl)methyl]-8-methoxyquinoline

• ChemBase编号: 487112
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC(CC1)(F)F
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C16H18F2N2O/c1-21-14-4-2-3-12-5-6-13(19-15(12)14)11-20-9-7-16(17,18)8-10-20/h2-6H,7-11H2,1H3
• InChIKey: ZGFRATLHVBEFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-8-methoxyquinoline
• IUPAC传统名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-8-methoxyquinoline
• 别名: 2-[(4,4-difluoropiperidin-1-yl)methyl]-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6747487
• LogD (pH = 7.4): 2.952077
• Log P: 3.065822
• 摩尔折射率: 76.0656 cm^3
• 极化性: 30.679844 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.34
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3