4-(4,4-difluoropiperidine-1-carbonyl)-2,6-dimethylpyridine

• ChemBase编号: 685704
• 分子式: C13H16F2N2O
• 平均质量: 254.2757464
• 单一同位素质量: 254.12306958
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C13H16F2N2O/c1-9-7-11(8-10(2)16-9)12(18)17-5-3-13(14,15)4-6-17/h7-8H,3-6H2,1-2H3
• InChIKey: XBWMUHFKDZXLCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3128936
• LogD (pH = 7.4): 1.3850263
• Log P: 1.3860302
• 摩尔折射率: 63.5585 cm^3
• 极化性: 23.782543 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: 0.54
• LOG S: -1.52
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1