4-(2-fluoro-5-methylphenoxy)-1-(furan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 607390
• 分子式: C18H20FNO4
• 平均质量: 333.3541032
• 单一同位素质量: 333.13763635
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2cocc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)Cc1ccoc1)C(=O)O)F
• InChI: InChI=1S/C18H20FNO4/c1-13-2-3-15(19)16(10-13)24-18(17(21)22)5-7-20(8-6-18)11-14-4-9-23-12-14/h2-4,9-10,12H,5-8,11H2,1H3,(H,21,22)
• InChIKey: RIOHDERHBVFYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(furan-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(furan-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(3-furylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.591893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34788984
• LogD (pH = 7.4): 0.2690254
• Log P: 0.3483087
• 摩尔折射率: 86.4803 cm^3
• 极化性: 33.145836 Å^3
• 极化表面积: 62.91 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.29
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5