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

• ChemBase编号: 439996
• 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)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N4O3/c1-17-13-18(7-8-23(17)32-2)16-29-12-11-27-25(31)22(29)14-24(30)26-10-9-19-15-28-21-6-4-3-5-20(19)21/h3-8,13,15,22,28H,9-12,14,16H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: ZKUNERBCKHAQBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045171
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5812377
• LogD (pH = 7.4): 2.4155548
• Log P: 2.4491665
• 摩尔折射率: 124.6419 cm^3
• 极化性: 49.197342 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.4
• LOG S: -3.27
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7