4-(4-fluorophenyl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 433295
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H17FN4O/c21-17-8-6-15(7-9-17)16-10-12-24(13-11-16)20(26)19-14-25(23-22-19)18-4-2-1-3-5-18/h1-10,14H,11-13H2
• InChIKey: OFAXVLCNURVLSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6649835
• LogD (pH = 7.4): 3.6649837
• Log P: 3.6649837
• 摩尔折射率: 98.9745 cm^3
• 极化性: 36.924206 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3