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

• ChemBase编号: 685100
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O3/c1-25(13-11-18-7-4-3-5-8-18)22(27)16-21-23(28)24-12-14-26(21)17-19-9-6-10-20(15-19)29-2/h3-10,15,21H,11-14,16-17H2,1-2H3,(H,24,28)
• InChIKey: UDNYLHUNIDINDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2602853
• LogD (pH = 7.4): 2.0324807
• Log P: 2.0606594
• 摩尔折射率: 113.4109 cm^3
• 极化性: 44.06661 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -1.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7