6-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-methylquinoline

• ChemBase编号: 431549
• 分子式: C16H15ClF2N2O
• 平均质量: 324.7529064
• 单一同位素质量: 324.08409723
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(Cl)cc2)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H15ClF2N2O/c1-10-8-13(12-9-11(17)2-3-14(12)20-10)15(22)21-6-4-16(18,19)5-7-21/h2-3,8-9H,4-7H2,1H3
• InChIKey: ZPCACAOKJIXRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-methylquinoline
• IUPAC传统名: 6-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-methylquinoline
• 别名: 6-chloro-4-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-methylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2335498
• LogD (pH = 7.4): 3.2340257
• Log P: 3.2340317
• 摩尔折射率: 79.85 cm^3
• 极化性: 31.33132 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.35
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1