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

• ChemBase编号: 602312
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2cc([nH]c2cc1)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C25H30N4O3/c1-3-32-21-7-4-18(5-8-21)16-29-11-10-26-25(31)23(29)14-24(30)27-15-19-6-9-22-20(13-19)12-17(2)28-22/h4-9,12-13,23,28H,3,10-11,14-16H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: XQXWUFYEKFVOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methyl-1H-indol-5-yl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(2-methyl-1H-indol-5-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.76
• LOG S: -3.39
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 3
• LogD (pH = 5.5): 1.4104313
• LogD (pH = 7.4): 2.1758184
• Log P: 2.2034533
• 摩尔折射率: 124.744 cm^3
• 极化性: 49.191406 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.9799
• 质子受体: 4