2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 363970
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)CC)Cc1ccccc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C19H26N6O2/c1-2-24-14-22-23-17(24)8-9-20-18(26)12-16-19(27)21-10-11-25(16)13-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,20,26)(H,21,27)
• InChIKey: JSRNDAKXOOFFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.803187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6357372
• LogD (pH = 7.4): -0.54946834
• Log P: -0.48226517
• 摩尔折射率: 104.1387 cm^3
• 极化性: 39.261982 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.64
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8