4-(2-fluoro-5-methylphenoxy)-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 658362
• 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)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C17H22FNO4S/c1-12-3-4-13(18)14(11-12)23-17(16(21)22)6-8-19(9-7-17)15(20)5-10-24-2/h3-4,11H,5-10H2,1-2H3,(H,21,22)
• InChIKey: DGYFGUIGUXDKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[3-(methylthio)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6830819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6745144
• LogD (pH = 7.4): -0.8225411
• Log P: 2.4896722
• 摩尔折射率: 90.7067 cm^3
• 极化性: 34.984524 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6