4-(2-fluoro-5-methylphenoxy)-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 569941
• 分子式: C16H20FNO4S
• 平均质量: 341.3977032
• 单一同位素质量: 341.10970735
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C16H20FNO4S/c1-11-3-4-12(17)13(9-11)22-16(15(20)21)5-7-18(8-6-16)14(19)10-23-2/h3-4,9H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: FVGJTPACILEDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[(methylthio)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7481244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29279307
• LogD (pH = 7.4): -1.2403365
• Log P: 2.0451033
• 摩尔折射率: 86.1057 cm^3
• 极化性: 33.16031 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.82
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5