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

• ChemBase编号: 359666
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(N1CCOCC1)(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H36N4O4/c1-17-13-18(5-6-20(17)30-4)15-26-8-7-24-22(29)19(26)14-21(28)25-16-23(2,3)27-9-11-31-12-10-27/h5-6,13,19H,7-12,14-16H2,1-4H3,(H,24,29)(H,25,28)
• InChIKey: KAPJWUPUHQXALV-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-[2-methyl-2-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[2-methyl-2-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.057421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3435777
• LogD (pH = 7.4): 0.70541257
• Log P: 0.83456606
• 摩尔折射率: 120.3384 cm^3
• 极化性: 46.946724 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 2.63
• LOG S: -0.48
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7