4-(2-fluoro-5-methylphenoxy)-1-(propylcarbamoyl)piperidine-4-carboxylic acid

• ChemBase编号: 336075
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)NCCC)CC1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C17H23FN2O4/c1-3-8-19-16(23)20-9-6-17(7-10-20,15(21)22)24-14-11-12(2)4-5-13(14)18/h4-5,11H,3,6-10H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: SROKMPOSOACUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(propylcarbamoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(propylcarbamoyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[(propylamino)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.717492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4190698
• LogD (pH = 7.4): -1.0973572
• Log P: 2.2009897
• 摩尔折射率: 86.4715 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5