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

• ChemBase编号: 745593
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(c2c(C(=O)N)ccc(n2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)C1CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C20H21FN6O/c1-13-2-7-17(19(22)28)20(23-13)26-10-8-16(9-11-26)27-12-18(24-25-27)14-3-5-15(21)6-4-14/h2-7,12,16H,8-11H2,1H3,(H2,22,28)
• InChIKey: ZBBQKXJSZJKJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-6-methylpyridine-3-carboxamide
• 别名: 2-{4-[4-(4-fluorophenyl)-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): 1.9248117
• LogD (pH = 7.4): 2.4587212
• Log P: 2.4727294
• 摩尔折射率: 116.0751 cm^3
• 极化性: 39.70908 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: 2.63
• LOG S: -4.22
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4