1-[(4-methylphenyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 343570
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H21N5O2/c1-16-6-8-17(9-7-16)12-24-10-11-25(13-20(24)27)21(28)18-4-2-3-5-19(18)26-15-22-14-23-26/h2-9,14-15H,10-13H2,1H3
• InChIKey: NRMIOZYJQRERPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404167
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.855203
• LogD (pH = 7.4): 1.8552983
• Log P: 1.8552995
• 摩尔折射率: 107.8506 cm^3
• 极化性: 40.40285 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.53
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4