2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[(3-methylthiophen-2-yl)sulfonyl]piperidine

• ChemBase编号: 550086
• 分子式: C16H23N3O2S2
• 平均质量: 353.50272
• 单一同位素质量: 353.12316899
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cc1ccsc1S(=O)(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H23N3O2S2/c1-13-8-12-22-16(13)23(20,21)19-10-4-3-5-14(19)6-7-15-17-9-11-18(15)2/h8-9,11-12,14H,3-7,10H2,1-2H3
• InChIKey: PREANUOLRWVKQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0916944
• LogD (pH = 7.4): 2.7866096
• Log P: 2.8251407
• 摩尔折射率: 92.3739 cm^3
• 极化性: 36.406193 Å^3
• 极化表面积: 55.2 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: 2.4
• LOG S: -3.83
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4