4-(3-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 679534
• 分子式: C18H20FNO5
• 平均质量: 349.3535032
• 单一同位素质量: 349.13255097
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H20FNO5/c19-13-2-1-3-14(10-13)25-18(17(22)23)6-8-20(9-7-18)11-15-4-5-16(12-21)24-15/h1-5,10,21H,6-9,11-12H2,(H,22,23)
• InChIKey: VAPCYVANVVIXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4092286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0962452
• LogD (pH = 7.4): -1.1804026
• Log P: -1.0970057
• 摩尔折射率: 88.01 cm^3
• 极化性: 33.88268 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: 1.49
• LOG S: -5.09
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6