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

• ChemBase编号: 516927
• 分子式: C20H21F3N4
• 平均质量: 374.4027496
• 单一同位素质量: 374.17183135
• SMILES: c1(c(nc(cc1C1CCN(CC1)C(C)C)c1cc(c(c(c1)F)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCN(CC1)C(C)C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C20H21F3N4/c1-11(2)27-5-3-12(4-6-27)14-9-18(26-20(25)15(14)10-24)13-7-16(21)19(23)17(22)8-13/h7-9,11-12H,3-6H2,1-2H3,(H2,25,26)
• InChIKey: SYLGGVKBJGVLFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.569033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8348488
• LogD (pH = 7.4): 2.3598654
• Log P: 4.0998783
• 摩尔折射率: 99.9331 cm^3
• 极化性: 37.792248 Å^3
• 极化表面积: 65.94 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: 1
• Log P: 3.84
• LOG S: -4.47
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 3