ethyl 4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 463543
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(n(C2CCN(C(=O)OCC)CC2)ccn1)c1c(ccs1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1sccc1C
• InChI: InChI=1S/C16H21N3O2S/c1-3-21-16(20)18-8-4-13(5-9-18)19-10-7-17-15(19)14-12(2)6-11-22-14/h6-7,10-11,13H,3-5,8-9H2,1-2H3
• InChIKey: JIWOWTXBMZZLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(3-methylthiophen-2-yl)imidazol-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3604548
• LogD (pH = 7.4): 2.618692
• Log P: 2.6235912
• 摩尔折射率: 97.0367 cm^3
• 极化性: 33.746265 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.41
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4