N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 826248
• 分子式: C17H23N5O2S2
• 平均质量: 393.52682
• 单一同位素质量: 393.129317
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCSc1nccn1C
• InChI: InChI=1S/C17H23N5O2S2/c1-21-7-4-20-17(21)26-10-6-18-15(23)11-14-16(24)19-5-8-22(14)12-13-3-2-9-25-13/h2-4,7,9,14H,5-6,8,10-12H2,1H3,(H,18,23)(H,19,24)
• InChIKey: UOHRQOUUDYGOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.708406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35987222
• LogD (pH = 7.4): 0.8001725
• Log P: 0.8541102
• 摩尔折射率: 103.9492 cm^3
• 极化性: 40.052914 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8