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

• ChemBase编号: 566057
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H23NO5/c1-14-3-2-4-15(11-14)25-19(18(22)23)7-9-20(10-8-19)12-16-5-6-17(13-21)24-16/h2-6,11,21H,7-10,12-13H2,1H3,(H,22,23)
• InChIKey: FLRKIVHTSZAXCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.556437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7246352
• LogD (pH = 7.4): -0.79555875
• Log P: -0.72416395
• 摩尔折射率: 92.8348 cm^3
• 极化性: 35.908836 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: 1.84
• LOG S: -5.36
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6