2-amino-6-(3,5-difluorophenyl)-4-[1-(2-methoxyethyl)piperidin-4-yl]pyridine-3-carbonitrile

• ChemBase编号: 851855
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: c1(c(nc(cc1C1CCN(CC1)CCOC)c1cc(cc(c1)F)F)N)C#N
• Canonical SMILES: COCCN1CCC(CC1)c1cc(nc(c1C#N)N)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H22F2N4O/c1-27-7-6-26-4-2-13(3-5-26)17-11-19(25-20(24)18(17)12-23)14-8-15(21)10-16(22)9-14/h8-11,13H,2-7H2,1H3,(H2,24,25)
• InChIKey: JHGJTYAGQHNXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3,5-difluorophenyl)-4-[1-(2-methoxyethyl)piperidin-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3,5-difluorophenyl)-4-[1-(2-methoxyethyl)piperidin-4-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3,5-difluorophenyl)-4-[1-(2-methoxyethyl)piperidin-4-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.563028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22928739
• LogD (pH = 7.4): 1.9742719
• Log P: 3.1368182
• 摩尔折射率: 101.5928 cm^3
• 极化性: 38.81266 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.69
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5