4-(4-fluorophenyl)-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 520644
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)c1cc(c2nc[nH]n2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C20H17FN4O/c21-18-6-4-14(5-7-18)15-8-10-25(11-9-15)20(26)17-3-1-2-16(12-17)19-22-13-23-24-19/h1-8,12-13H,9-11H2,(H,22,23,24)
• InChIKey: JMMGUDWDIWNJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 9.573057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6708987
• LogD (pH = 7.4): 3.6681259
• Log P: 3.6709783
• 摩尔折射率: 110.9004 cm^3
• 极化性: 36.914345 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3