N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 781789
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H26N6O2/c1-10(2)4-6-21-7-5-16-15(23)12(21)8-14(22)17-9-13-18-11(3)19-20-13/h10,12H,4-9H2,1-3H3,(H,16,23)(H,17,22)(H,18,19,20)
• InChIKey: IGPNFUFCSILWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.0538
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8957953
• LogD (pH = 7.4): -0.33601928
• Log P: -0.17606193
• 摩尔折射率: 87.9185 cm^3
• 极化性: 33.375454 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.07
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7