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

• ChemBase编号: 550742
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2ccc(cc2)OCC)CCNC1=O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H26N6O3/c1-3-28-15-6-4-14(5-7-15)12-25-9-8-20-19(27)16(25)10-18(26)21-11-17-22-13(2)23-24-17/h4-7,16H,3,8-12H2,1-2H3,(H,20,27)(H,21,26)(H,22,23,24)
• InChIKey: HZSUMXLENLUMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-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: 9.045689
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.44063592
• LogD (pH = 7.4): 0.22454709
• Log P: 0.25515044
• 摩尔折射率: 105.3207 cm^3
• 极化性: 39.953342 Å^3
• 极化表面积: 112.24 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: 6
• 质子供体: 3
• Log P: -0.79
• LOG S: -2.65
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 8