4-(2-fluoro-5-methylphenoxy)-1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase编号: 359181
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O)C
• InChI: InChI=1S/C17H23FN2O4/c1-11(2)19-16(23)20-8-6-17(7-9-20,15(21)22)24-14-10-12(3)4-5-13(14)18/h4-5,10-11H,6-9H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: QYFIXZWHJCAOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[(propan-2-yl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(isopropylcarbamoyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[(isopropylamino)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8575594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4484091
• LogD (pH = 7.4): -1.1399616
• Log P: 2.0950422
• 摩尔折射率: 86.3663 cm^3
• 极化性: 33.07941 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.05
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4