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

• ChemBase编号: 826324
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C25H33N3O4/c1-18-19(2)23(31-4)11-10-20(18)17-28-13-12-26-25(30)22(28)16-24(29)27(3)14-15-32-21-8-6-5-7-9-21/h5-11,22H,12-17H2,1-4H3,(H,26,30)
• InChIKey: YRWAJBHJOHXFBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.893199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.586407
• LogD (pH = 7.4): 2.6544507
• Log P: 2.7184174
• 摩尔折射率: 124.6779 cm^3
• 极化性: 48.27555 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -1.22
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8