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

• ChemBase编号: 393247
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C22H31N5O3/c1-16-13-18(5-6-20(16)30-3)15-27-12-9-25-22(29)19(27)14-21(28)24-7-4-10-26-11-8-23-17(26)2/h5-6,8,11,13,19H,4,7,9-10,12,14-15H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: SMWPXAVYTGJCOA-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-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(2-methylimidazol-1-yl)propyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.944662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4535874
• LogD (pH = 7.4): 0.1486318
• Log P: 0.4272217
• 摩尔折射率: 115.4344 cm^3
• 极化性: 44.421993 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.98
• LOG S: -2.97
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8