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

• ChemBase编号: 730223
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccccc1n1ncnc1)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-21(13-17-7-2-1-3-8-17)18-9-6-12-25(14-18)22(28)19-10-4-5-11-20(19)26-16-23-15-24-26/h1-5,7-8,10-11,15-16,18H,6,9,12-14H2
• InChIKey: SNGMSKVIHVZRKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.063424
• LogD (pH = 7.4): 3.0635192
• Log P: 3.0635207
• 摩尔折射率: 108.9665 cm^3
• 极化性: 41.185852 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