2-phenyl-1-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 676050
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc(cc1)n1cnnc1)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-21(13-17-5-2-1-3-6-17)19-7-4-12-25(14-19)22(28)18-8-10-20(11-9-18)26-15-23-24-16-26/h1-3,5-6,8-11,15-16,19H,4,7,12-14H2
• InChIKey: BSKOJOQOAQDTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}ethan-1-one
• IUPAC传统名: 2-phenyl-1-{1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}ethanone
• 别名: 2-phenyl-1-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.3958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4667985
• LogD (pH = 7.4): 2.4669328
• Log P: 2.4669344
• 摩尔折射率: 119.5953 cm^3
• 极化性: 41.19204 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.09
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5