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

• ChemBase编号: 427538
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(n(cnn1)CC)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)CC1N(CCNC1=O)CCC(C)C)C
• InChI: InChI=1S/C17H30N6O2/c1-5-22-12-19-20-15(22)11-21(4)16(24)10-14-17(25)18-7-9-23(14)8-6-13(2)3/h12-14H,5-11H2,1-4H3,(H,18,25)
• InChIKey: XEVQEBUJPBYTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.530175
• LogD (pH = 7.4): -0.9239238
• Log P: -0.60915685
• 摩尔折射率: 98.1456 cm^3
• 极化性: 37.050175 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.6
• LOG S: -2.55
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8