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

• ChemBase编号: 614674
• 分子式: C18H18FNO5
• 平均质量: 347.3376232
• 单一同位素质量: 347.1169009
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)C(=O)c1ccco1)C(=O)O)F
• InChI: InChI=1S/C18H18FNO5/c1-12-4-5-13(19)15(11-12)25-18(17(22)23)6-8-20(9-7-18)16(21)14-3-2-10-24-14/h2-5,10-11H,6-9H2,1H3,(H,22,23)
• InChIKey: IJLVSSYNWVSWFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8974319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73777896
• LogD (pH = 7.4): -0.8689664
• Log P: 2.34595
• 摩尔折射率: 86.6869 cm^3
• 极化性: 32.716503 Å^3
• 极化表面积: 79.98 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: 2.52
• LOG S: -3.88
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4