2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 576168
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1c(ncc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCn1ccnc1C
• InChI: InChI=1S/C20H27N5O3/c1-15-21-6-9-24(15)10-7-22-19(26)13-18-20(27)23-8-11-25(18)14-16-4-3-5-17(12-16)28-2/h3-6,9,12,18H,7-8,10-11,13-14H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: KGMLOZWHMMKABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.82563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.919122
• LogD (pH = 7.4): -0.4129136
• Log P: -0.14615944
• 摩尔折射率: 105.5278 cm^3
• 极化性: 40.821537 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.25
• LOG S: -1.47
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7