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

• ChemBase编号: 722272
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)C(=O)c1ccncc1)C(=O)O)F
• InChI: InChI=1S/C19H19FN2O4/c1-13-2-3-15(20)16(12-13)26-19(18(24)25)6-10-22(11-7-19)17(23)14-4-8-21-9-5-14/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: CPJZKKRDKZEXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-isonicotinoylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6910071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.009494476
• LogD (pH = 7.4): -1.3262985
• Log P: 1.514629
• 摩尔折射率: 92.1391 cm^3
• 极化性: 34.883785 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4