2-[(2-phenoxyethyl)sulfanyl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 82796
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: N1(C(=O)CSCCOc2ccccc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CSCCOc1ccccc1
• InChI: InChI=1S/C15H21NO2S/c17-15(16-9-5-2-6-10-16)13-19-12-11-18-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2
• InChIKey: WKDDTDAMWMQLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-phenoxyethyl)sulfanyl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(2-phenoxyethyl)sulfanyl]-1-(piperidin-1-yl)ethanone
• 别名: 2-[(2-phenoxyethyl)thio]-1-piperidinoethan-1-one

登记号

• MDL号: MFCD00113478
• PubChem SID: 162069915
• PubChem CID: 2779108

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2653687
• LogD (pH = 7.4): 2.2653687
• Log P: 2.2653687
• 摩尔折射率: 79.6369 cm^3
• 极化性: 31.122368 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true