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

• ChemBase编号: 706794
• 分子式: C17H22FNO4S
• 平均质量: 355.4242832
• 单一同位素质量: 355.12535741
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)C(SC)C)CC1
• Canonical SMILES: CSC(C(=O)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O)C
• InChI: InChI=1S/C17H22FNO4S/c1-11-4-5-13(18)14(10-11)23-17(16(21)22)6-8-19(9-7-17)15(20)12(2)24-3/h4-5,10,12H,6-9H2,1-3H3,(H,21,22)
• InChIKey: ZGENGNKFALFIIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8146627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9258325
• LogD (pH = 7.4): -0.6417199
• Log P: 2.6138678
• 摩尔折射率: 90.5996 cm^3
• 极化性: 34.98815 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: 2.84
• LOG S: -4.22
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5