1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 483137
• 分子式: C14H18FNO2S
• 平均质量: 283.3616232
• 单一同位素质量: 283.10422804
• SMILES: N1(C(=O)CSC)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C14H18FNO2S/c1-19-10-14(17)16-8-6-13(7-9-16)18-12-4-2-11(15)3-5-12/h2-5,13H,6-10H2,1H3
• InChIKey: GUTMRCXPRGHAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 4-(4-fluorophenoxy)-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): 1.8255516
• LogD (pH = 7.4): 1.8255516
• Log P: 1.8255516
• 摩尔折射率: 74.9401 cm^3
• 极化性: 28.962204 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.56
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4