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

• ChemBase编号: 431880
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24N6O3/c1-12-21-16(23-22-12)10-20-17(25)9-15-18(26)19-6-7-24(15)11-13-4-3-5-14(8-13)27-2/h3-5,8,15H,6-7,9-11H2,1-2H3,(H,19,26)(H,20,25)(H,21,22,23)
• InChIKey: CFHOJJLDLYYDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-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: 9.04566
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.76958567
• LogD (pH = 7.4): -0.12401905
• Log P: -0.094633654
• 摩尔折射率: 100.5721 cm^3
• 极化性: 38.119873 Å^3
• 极化表面积: 112.24 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: 6
• 质子供体: 3
• Log P: -1.32
• LOG S: -2.1
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 7