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

• ChemBase编号: 527526
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C19H26N6O2/c1-2-9-25-14-22-23-17(25)12-21-18(26)11-16-19(27)20-8-10-24(16)13-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,20,27)(H,21,26)
• InChIKey: LFRVDGVTTGRMAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.309816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3078492
• LogD (pH = 7.4): -0.25767142
• Log P: -0.19675551
• 摩尔折射率: 103.9633 cm^3
• 极化性: 39.261036 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: -0.31
• LOG S: -2.95
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8