N-[(2-methyl-1H-indol-5-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 666264
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2cc([nH]c2cc1)C)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C21H24N4O2S/c1-14-9-16-10-15(4-5-18(16)24-14)12-23-20(26)11-19-21(27)22-6-7-25(19)13-17-3-2-8-28-17/h2-5,8-10,19,24H,6-7,11-13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: VOFROPVCSLLSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-indol-5-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(2-methyl-1H-indol-5-yl)methyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[(2-methyl-1H-indol-5-yl)methyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.079356
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.87207097
• LogD (pH = 7.4): 1.8650751
• Log P: 1.917198
• 摩尔折射率: 110.4221 cm^3
• 极化性: 43.475975 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -2.94
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6