4-(4,4-difluoropiperidine-1-carbonyl)-N-methylpyridin-2-amine

• ChemBase编号: 762216
• 分子式: C12H15F2N3O
• 平均质量: 255.2638064
• 单一同位素质量: 255.11831856
• SMILES: C(=O)(N1CCC(CC1)(F)F)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C12H15F2N3O/c1-15-10-8-9(2-5-16-10)11(18)17-6-3-12(13,14)4-7-17/h2,5,8H,3-4,6-7H2,1H3,(H,15,16)
• InChIKey: UWCXLAGBRPFOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidine-1-carbonyl)-N-methylpyridin-2-amine
• IUPAC传统名: 4-(4,4-difluoropiperidine-1-carbonyl)-N-methylpyridin-2-amine
• 别名: 4-[(4,4-difluoropiperidin-1-yl)carbonyl]-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1013939
• LogD (pH = 7.4): 1.1892723
• Log P: 1.1905255
• 摩尔折射率: 64.8828 cm^3
• 极化性: 23.276924 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 0.31
• LOG S: -2.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2