N-[(4-ethylphenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 651030
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C26H35N3O3/c1-6-20-7-9-21(10-8-20)16-28(4)25(30)15-23-26(31)27-13-14-29(23)17-22-11-12-24(32-5)19(3)18(22)2/h7-12,23H,6,13-17H2,1-5H3,(H,27,31)
• InChIKey: LSRXWBBDIGUDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(4-ethylbenzyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.137694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.603086
• LogD (pH = 7.4): 3.6895752
• Log P: 3.756831
• 摩尔折射率: 128.3805 cm^3
• 极化性: 49.359272 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: 4.85
• LOG S: -1.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6