2-{4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 482748
• 分子式: C20H20F2N6O
• 平均质量: 398.4092064
• 单一同位素质量: 398.16666573
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(c2c(C(=O)N)ccc(n2)C)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C20H20F2N6O/c1-12-2-3-17(19(23)29)20(24-12)27-6-4-16(5-7-27)28-11-18(25-26-28)13-8-14(21)10-15(22)9-13/h2-3,8-11,16H,4-7H2,1H3,(H2,23,29)
• InChIKey: JSWVARZAMPTSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide
• 别名: 2-{4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.053846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0675137
• LogD (pH = 7.4): 2.601423
• Log P: 2.6154315
• 摩尔折射率: 116.2915 cm^3
• 极化性: 39.42369 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.47
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4