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

• ChemBase编号: 764112
• 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)NCCc1c[nH]c2c1cccc2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N4O3/c1-2-32-20-9-7-18(8-10-20)17-29-14-13-27-25(31)23(29)15-24(30)26-12-11-19-16-28-22-6-4-3-5-21(19)22/h3-10,16,23,28H,2,11-15,17H2,1H3,(H,26,30)(H,27,31)
• InChIKey: DQQGZXMLCSGLBA-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-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-indol-3-yl)ethyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.976284
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5075176
• LogD (pH = 7.4): 2.265501
• Log P: 2.2925532
• 摩尔折射率: 124.3493 cm^3
• 极化性: 49.274513 Å^3
• 极化表面积: 86.46 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: 4
• 质子供体: 3
• Log P: 3.43
• LOG S: -3.18
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7