4-(2-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 337390
• 分子式: C18H20FNO5
• 平均质量: 349.3535032
• 单一同位素质量: 349.13255097
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H20FNO5/c19-15-3-1-2-4-16(15)25-18(17(22)23)7-9-20(10-8-18)11-13-5-6-14(12-21)24-13/h1-6,21H,7-12H2,(H,22,23)
• InChIKey: QEYRATKIORBANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.417988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0945038
• LogD (pH = 7.4): -1.1919447
• Log P: -1.0957165
• 摩尔折射率: 88.01 cm^3
• 极化性: 33.88299 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -5.0
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6