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

• ChemBase编号: 462188
• 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(OC)cccc1)Cc1c(C)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-7-3-4-9-18(16)15-25-12-11-23-22(27)19(25)13-21(26)24-14-17-8-5-6-10-20(17)28-2/h3-10,19H,11-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: NNZSOEBYMNEXRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70690197
• LogD (pH = 7.4): 1.9564662
• Log P: 2.0617435
• 摩尔折射率: 108.8004 cm^3
• 极化性: 42.145576 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: -1.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6