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

• ChemBase编号: 704578
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)Nc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H19FN6O/c20-15-4-1-5-16(11-15)22-19(27)25-9-6-17(7-10-25)26-13-18(23-24-26)14-3-2-8-21-12-14/h1-5,8,11-13,17H,6-7,9-10H2,(H,22,27)
• InChIKey: JHIXFFVOLJRYIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.875402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1253622
• LogD (pH = 7.4): 2.1395485
• Log P: 2.1397347
• 摩尔折射率: 110.9962 cm^3
• 极化性: 38.226864 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: 1.22
• LOG S: -2.91
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3