1-[3-(furan-2-yl)propanoyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 638585
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)CCc1ccco1)C(=O)O
• InChI: InChI=1S/C20H23NO5/c1-15-4-2-5-17(14-15)26-20(19(23)24)9-11-21(12-10-20)18(22)8-7-16-6-3-13-25-16/h2-6,13-14H,7-12H2,1H3,(H,23,24)
• InChIKey: YDWMYJQNJIMIQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.160654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.116081
• LogD (pH = 7.4): -0.5877654
• Log P: 2.4720745
• 摩尔折射率: 95.2769 cm^3
• 极化性: 36.8282 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.56
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 6