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

• ChemBase编号: 452560
• 分子式: C18H16F4N4
• 平均质量: 364.3400528
• 单一同位素质量: 364.13110941
• SMILES: c1(c(nc(c2c(C(F)(F)F)cc(cc2)F)cc1C1CCNCC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C18H16F4N4/c19-11-1-2-12(15(7-11)18(20,21)22)16-8-13(10-3-5-25-6-4-10)14(9-23)17(24)26-16/h1-2,7-8,10,25H,3-6H2,(H2,24,26)
• InChIKey: LNZKAMLWSIAVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.546791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31773338
• LogD (pH = 7.4): 1.0432487
• Log P: 3.5358922
• 摩尔折射率: 91.0119 cm^3
• 极化性: 33.973557 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: 3.85
• LOG S: -4.4
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 3