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

• ChemBase编号: 359795
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CCn1cncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCn1cncc1)C)Cc1cccs1
• InChI: InChI=1S/C17H23N5O2S/c1-20(8-9-21-6-4-18-13-21)16(23)11-15-17(24)19-5-7-22(15)12-14-3-2-10-25-14/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3,(H,19,24)
• InChIKey: WGNHCOQNAYHKMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.906842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5721109
• LogD (pH = 7.4): -0.09708538
• Log P: 0.025004538
• 摩尔折射率: 96.4105 cm^3
• 极化性: 37.05947 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -0.67
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7