2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 469116
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C23H36N4O4/c1-18-15-19(5-6-21(18)30-3)17-27-10-7-24-23(29)20(27)16-22(28)25(2)8-4-9-26-11-13-31-14-12-26/h5-6,15,20H,4,7-14,16-17H2,1-3H3,(H,24,29)
• InChIKey: FTDQCYMNAWCHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.983254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9918259
• LogD (pH = 7.4): 0.23972298
• Log P: 0.4210502
• 摩尔折射率: 121.0435 cm^3
• 极化性: 46.946724 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: 0.14
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8