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

• ChemBase编号: 830583
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CC=C(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H18N4O/c25-20(18-6-8-19(9-7-18)24-14-21-22-15-24)23-12-10-17(11-13-23)16-4-2-1-3-5-16/h1-10,14-15H,11-13H2
• InChIKey: FXHMGAMSSXSZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-[4-(1,2,4-triazol-4-yl)benzoyl]-3,6-dihydro-2H-pyridine
• 别名: 4-phenyl-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-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): 2.2340655
• LogD (pH = 7.4): 2.2341998
• Log P: 2.2342017
• 摩尔折射率: 110.576 cm^3
• 极化性: 37.2796 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: 1.66
• LOG S: -3.03
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3