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

• ChemBase编号: 861868
• 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)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN6O/c1-22-20(28)17-3-2-10-23-19(17)26-11-8-16(9-12-26)27-13-18(24-25-27)14-4-6-15(21)7-5-14/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,22,28)
• InChIKey: PEDREFHFSSLZFX-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}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-{4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.111594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4184735
• LogD (pH = 7.4): 2.5628169
• Log P: 2.5650353
• 摩尔折射率: 116.3803 cm^3
• 极化性: 39.78408 Å^3
• 极化表面积: 75.94 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: 2.44
• LOG S: -4.06
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4