N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 794187
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-16-13-17-5-2-3-7-19(17)26(16)11-9-23-21(27)14-20-22(28)24-8-10-25(20)15-18-6-4-12-29-18/h2-7,12-13,20H,8-11,14-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: KAZQIXVHPCSAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.006683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1817813
• LogD (pH = 7.4): 2.167083
• Log P: 2.2181218
• 摩尔折射率: 114.7952 cm^3
• 极化性: 45.321552 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -3.3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7