N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 721236
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(c(c2c1cccc2)CCNC(=O)CC1C(=O)NCCN1C)C)c1ccccc1
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCc1c(C)n(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-17-19(12-13-25-23(29)16-22-24(30)26-14-15-27(22)2)20-10-6-7-11-21(20)28(17)18-8-4-3-5-9-18/h3-11,22H,12-16H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: HFEYWCDHSWFUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: 2-(1-methyl-3-oxo-2-piperazinyl)-N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.127175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3604065
• LogD (pH = 7.4): 2.3921974
• Log P: 2.4501393
• 摩尔折射率: 128.6682 cm^3
• 极化性: 47.390972 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.12
• LOG S: -3.63
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6