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

• ChemBase编号: 462474
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C25H32N4O3/c1-3-32-21-7-4-18(5-8-21)17-29-13-11-26-25(31)23(29)15-24(30)27-16-19-6-9-22-20(14-19)10-12-28(22)2/h4-9,14,23H,3,10-13,15-17H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: OOPSLJZDRADOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-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: 13.889666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.21222
• LogD (pH = 7.4): 2.0227418
• Log P: 2.0530624
• 摩尔折射率: 126.246 cm^3
• 极化性: 48.07899 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -1.93
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6