N-(2-fluorophenyl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 832651
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2c(F)cccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)Nc1ccccc1F
• InChI: InChI=1S/C19H19FN6O/c20-15-5-1-2-6-16(15)22-19(27)25-11-8-14(9-12-25)26-13-18(23-24-26)17-7-3-4-10-21-17/h1-7,10,13-14H,8-9,11-12H2,(H,22,27)
• InChIKey: KNTBIZMDVIYTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(2-fluorophenyl)-4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.428275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5255775
• LogD (pH = 7.4): 2.5255463
• Log P: 2.525585
• 摩尔折射率: 110.6242 cm^3
• 极化性: 38.232903 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.71
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3