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

• ChemBase编号: 331837
• 分子式: C16H15ClF2N2O
• 平均质量: 324.7529064
• 单一同位素质量: 324.08409723
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)N1CCC(CC1)(F)F
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C16H15ClF2N2O/c1-10-8-13(12-3-2-11(17)9-14(12)20-10)15(22)21-6-4-16(18,19)5-7-21/h2-3,8-9H,4-7H2,1H3
• InChIKey: BSZSMPTUOSVWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-methylquinoline
• IUPAC传统名: 7-chloro-4-(4,4-difluoropiperidine-1-carbonyl)-2-methylquinoline
• 别名: 7-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): 3.2334597
• LogD (pH = 7.4): 3.2340245
• Log P: 3.2340317
• 摩尔折射率: 79.85 cm^3
• 极化性: 31.335743 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: 2.19
• LOG S: -3.44
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1