2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 864151
• 分子式: C18H16F4N4
• 平均质量: 364.3400528
• 单一同位素质量: 364.13110941
• SMILES: c1(c(nc(cc1C1CCNCC1)c1cc(C(F)(F)F)cc(c1)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F4N4/c19-13-6-11(5-12(7-13)18(20,21)22)16-8-14(10-1-3-25-4-2-10)15(9-23)17(24)26-16/h5-8,10,25H,1-4H2,(H2,24,26)
• InChIKey: QKCQWNBBJSGSGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(piperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperidin-4-ylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.572184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3166265
• LogD (pH = 7.4): 1.0427711
• Log P: 3.5358922
• 摩尔折射率: 91.0119 cm^3
• 极化性: 33.972736 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.48
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 3