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

• ChemBase编号: 673816
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O3/c1-18-19(2)23(31-4)11-10-21(18)17-28-15-13-26-25(30)22(28)16-24(29)27(3)14-12-20-8-6-5-7-9-20/h5-11,22H,12-17H2,1-4H3,(H,26,30)
• InChIKey: XGTFKXMHGUSGQU-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-phenylethyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.114618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9554915
• LogD (pH = 7.4): 3.0235422
• Log P: 3.087502
• 摩尔折射率: 123.4933 cm^3
• 极化性: 47.59738 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: 4.2
• LOG S: -2.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7