4,4-difluoro-N-(6-methoxyquinolin-8-yl)piperidine-1-carboxamide

• ChemBase编号: 480476
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)(F)F)c2c(c1)cccn2
• InChI: InChI=1S/C16H17F2N3O2/c1-23-12-9-11-3-2-6-19-14(11)13(10-12)20-15(22)21-7-4-16(17,18)5-8-21/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,20,22)
• InChIKey: HLNJGAAYILUUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-(6-methoxyquinolin-8-yl)piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-(6-methoxyquinolin-8-yl)piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-(6-methoxyquinolin-8-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.561456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3900506
• LogD (pH = 7.4): 2.3943858
• Log P: 2.3944702
• 摩尔折射率: 81.3782 cm^3
• 极化性: 31.550898 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2