2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 443270
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H29N5O3/c1-14-10-25-18(11-24-14)12-26-21(28)9-19-22(29)23-7-8-27(19)13-17-5-6-20(30-4)16(3)15(17)2/h5-6,10-11,19H,7-9,12-13H2,1-4H3,(H,23,29)(H,26,28)
• InChIKey: YPDFIDGAPOIEGH-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-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.461301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6801454
• LogD (pH = 7.4): 0.30204296
• Log P: 0.35266203
• 摩尔折射率: 113.5971 cm^3
• 极化性: 43.89711 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.97
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6