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

• ChemBase编号: 442953
• 分子式: C18H17F3N4
• 平均质量: 346.3495896
• 单一同位素质量: 346.14053122
• SMILES: c1(c(nc(cc1C1CCNCC1)c1cc(C(F)(F)F)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4/c19-18(20,21)13-3-1-2-12(8-13)16-9-14(11-4-6-24-7-5-11)15(10-22)17(23)25-16/h1-3,8-9,11,24H,4-7H2,(H2,23,25)
• InChIKey: VYQJBGTUZBEOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.585377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17332418
• LogD (pH = 7.4): 0.89981925
• Log P: 3.3931901
• 摩尔折射率: 90.7955 cm^3
• 极化性: 34.220024 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: 4.07
• LOG S: -4.46
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 3