4-(3-fluorophenoxy)-1-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 609083
• 分子式: C19H20FNO2S
• 平均质量: 345.4310032
• 单一同位素质量: 345.11987811
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C19H20FNO2S/c1-24-18-8-3-2-7-17(18)19(22)21-11-9-15(10-12-21)23-16-6-4-5-14(20)13-16/h2-8,13,15H,9-12H2,1H3
• InChIKey: XQOOQIITCWYEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 4-(3-fluorophenoxy)-1-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: 4-(3-fluorophenoxy)-1-[2-(methylthio)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6943684
• LogD (pH = 7.4): 3.6943686
• Log P: 3.6943686
• 摩尔折射率: 95.8893 cm^3
• 极化性: 36.455917 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: 3.41
• LOG S: -4.63
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4