2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 452357
• 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)NCc1ccc(cc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O3/c1-16-7-9-17(10-8-16)14-24-21(26)13-19-22(27)23-11-12-25(19)15-18-5-3-4-6-20(18)28-2/h3-10,19H,11-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: BYMCGHGBLDKMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.085353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.389916
• LogD (pH = 7.4): 2.0419602
• Log P: 2.0617435
• 摩尔折射率: 108.8004 cm^3
• 极化性: 42.145317 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: 3.24
• LOG S: -1.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6