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

• ChemBase编号: 384130
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccs1)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O2S/c1-3-22(13-16-19-6-8-21(16)2)17(24)11-15-18(25)20-7-9-23(15)12-14-5-4-10-26-14/h4-6,8,10,15H,3,7,9,11-13H2,1-2H3,(H,20,25)
• InChIKey: MGWQMYIKCBUKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1782928
• LogD (pH = 7.4): 0.31247425
• Log P: 0.3777312
• 摩尔折射率: 101.0097 cm^3
• 极化性: 38.813705 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.75
• LOG S: -2.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7