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

• ChemBase编号: 575188
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C26H34N4O3/c1-17-18(2)24(33-4)8-6-21(17)16-30-12-10-27-26(32)23(30)14-25(31)28-15-19-5-7-22-20(13-19)9-11-29(22)3/h5-8,13,23H,9-12,14-16H2,1-4H3,(H,27,32)(H,28,31)
• InChIKey: FSNFAGKRJAHHDA-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-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.023307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.579768
• LogD (pH = 7.4): 2.6595159
• Log P: 2.723097
• 摩尔折射率: 131.5798 cm^3
• 极化性: 49.767338 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -1.86
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6