1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 644771
• 分子式: C15H20FNO2S
• 平均质量: 297.3882032
• 单一同位素质量: 297.11987811
• SMILES: N1(C(=O)CSC)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C15H20FNO2S/c1-20-11-15(18)17-7-3-4-12(9-17)10-19-14-6-2-5-13(16)8-14/h2,5-6,8,12H,3-4,7,9-11H2,1H3
• InChIKey: HTEDKHUHHBQXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 3-[(3-fluorophenoxy)methyl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.327709
• LogD (pH = 7.4): 2.327709
• Log P: 2.327709
• 摩尔折射率: 79.6593 cm^3
• 极化性: 30.796753 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.94
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5