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

• ChemBase编号: 444461
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(C)cccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-3-4-8-18(16)14-24-21(26)13-20-22(27)23-10-11-25(20)15-17-7-5-9-19(12-17)28-2/h3-9,12,20H,10-11,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: GPEGUGIIOZXCIB-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-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.120725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2819767
• LogD (pH = 7.4): 2.0350723
• Log P: 2.0617435
• 摩尔折射率: 108.8004 cm^3
• 极化性: 42.145367 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -1.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6