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

• ChemBase编号: 668369
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H23NO5/c24-15-20-8-7-19(27-20)14-23-11-9-22(10-12-23,21(25)26)28-18-6-5-16-3-1-2-4-17(16)13-18/h1-8,13,24H,9-12,14-15H2,(H,25,26)
• InChIKey: JKPJBYNDQGCTJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6620748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24518658
• LogD (pH = 7.4): -0.32110682
• Log P: -0.24415967
• 摩尔折射率: 104.2438 cm^3
• 极化性: 41.612347 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: 2.61
• LOG S: -6.28
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6