1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 607530
• 分子式: C15H20FNO2S
• 平均质量: 297.3882032
• 单一同位素质量: 297.11987811
• SMILES: N1(C(=O)CCSC)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C15H20FNO2S/c1-20-10-7-15(18)17-8-5-13(6-9-17)19-14-4-2-3-12(16)11-14/h2-4,11,13H,5-10H2,1H3
• InChIKey: ZRESDCUYHTZFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 4-(3-fluorophenoxy)-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2701201
• LogD (pH = 7.4): 2.2701201
• Log P: 2.2701201
• 摩尔折射率: 79.5411 cm^3
• 极化性: 30.793852 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: 2.88
• LOG S: -3.83
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5