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

• ChemBase编号: 838360
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C23H36N4O4/c1-17-18(2)21(30-4)6-5-19(17)16-27-8-7-24-23(29)20(27)15-22(28)25(3)9-10-26-11-13-31-14-12-26/h5-6,20H,7-16H2,1-4H3,(H,24,29)
• InChIKey: NEFWBOGNMUDHHM-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-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.087196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1919097
• LogD (pH = 7.4): 0.77078646
• Log P: 0.87451184
• 摩尔折射率: 121.2193 cm^3
• 极化性: 46.870823 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: 0.82
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7