1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 364118
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(C2CN(C(=O)CSC)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CSC
• InChI: InChI=1S/C14H23N3O2S/c1-19-9-8-16-7-5-15-14(16)12-4-3-6-17(10-12)13(18)11-20-2/h5,7,12H,3-4,6,8-11H2,1-2H3
• InChIKey: AUCWFMRBIJKWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.021061203
• LogD (pH = 7.4): 0.6097223
• Log P: 0.6375433
• 摩尔折射率: 81.7174 cm^3
• 极化性: 31.56807 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.86
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6