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

• ChemBase编号: 614327
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H23NO4S/c1-13-5-3-4-6-14(13)22-17(16(20)21)8-10-18(11-9-17)15(19)7-12-23-2/h3-6H,7-12H2,1-2H3,(H,20,21)
• InChIKey: YAIRXNIYXZRERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.767302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6131826
• LogD (pH = 7.4): -0.9301264
• Log P: 2.34697
• 摩尔折射率: 90.4903 cm^3
• 极化性: 35.26049 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: -3.98
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6