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

• ChemBase编号: 559761
• 分子式: C18H26FNO3S
• 平均质量: 355.4673432
• 单一同位素质量: 355.16174292
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(CC1)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCC(CC1)(Oc1ccc(cc1C)F)C(=O)O)C
• InChI: InChI=1S/C18H26FNO3S/c1-13-12-15(19)4-5-16(13)23-18(17(21)22)7-10-20(11-8-18)9-6-14(2)24-3/h4-5,12,14H,6-11H2,1-3H3,(H,21,22)
• InChIKey: ZZMIQSBRZWXKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3944626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7923253
• LogD (pH = 7.4): 0.79137933
• Log P: 0.79414463
• 摩尔折射率: 95.6596 cm^3
• 极化性: 37.075897 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: 4.03
• LOG S: -7.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7