1-cyclohexyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one

• ChemBase编号: 859532
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C19H23N5O2/c25-17-12-23(10-11-24(17)14-6-2-1-3-7-14)19(26)16-9-5-4-8-15(16)18-20-13-21-22-18/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H,20,21,22)
• InChIKey: RCKQETCAVDUTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-[2-(2H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• 别名: 1-cyclohexyl-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.120502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6587257
• LogD (pH = 7.4): 1.5861607
• Log P: 1.6598113
• 摩尔折射率: 109.6383 cm^3
• 极化性: 37.535076 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.31
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3