4-(4-fluoro-2-methylphenoxy)-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylic acid

• ChemBase编号: 836839
• 分子式: C17H24FNO3S
• 平均质量: 341.4407632
• 单一同位素质量: 341.14609285
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)(Oc1ccc(cc1C)F)C(=O)O
• InChI: InChI=1S/C17H24FNO3S/c1-13-12-14(18)4-5-15(13)22-17(16(20)21)6-9-19(10-7-17)8-3-11-23-2/h4-5,12H,3,6-11H2,1-2H3,(H,20,21)
• InChIKey: XRLUFZXIPYMTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenoxy)-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylphenoxy)-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-[3-(methylthio)propyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.32848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4800441
• LogD (pH = 7.4): 0.4764479
• Log P: 0.4815307
• 摩尔折射率: 91.1916 cm^3
• 极化性: 35.24044 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7