1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 417470
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-13-4-2-3-5-15(13)26-19(18(23)24)8-10-20(11-9-19)17(22)16-7-6-14(12-21)25-16/h2-7,21H,8-12H2,1H3,(H,23,24)
• InChIKey: YWOJAXOGSXEYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[5-(hydroxymethyl)-2-furoyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8286376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31864226
• LogD (pH = 7.4): -1.8930976
• Log P: 1.3558993
• 摩尔折射率: 93.1639 cm^3
• 极化性: 35.451107 Å^3
• 极化表面积: 100.21 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: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5