1-{[3-(furan-2-yl)phenyl]methyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 387531
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)Cc1cc(c2occc2)ccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc(c1)c1ccco1)n1cncc1
• InChI: InChI=1S/C20H21N3O3/c24-19(25)20(23-11-8-21-15-23)6-9-22(10-7-20)14-16-3-1-4-17(13-16)18-5-2-12-26-18/h1-5,8,11-13,15H,6-7,9-10,14H2,(H,24,25)
• InChIKey: FWKCEKFOCZRIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(furan-2-yl)phenyl]methyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[3-(furan-2-yl)phenyl]methyl}-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(2-furyl)benzyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4270701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8858973
• LogD (pH = 7.4): -0.36254153
• Log P: -0.36704585
• 摩尔折射率: 97.6247 cm^3
• 极化性: 38.74402 Å^3
• 极化表面积: 71.5 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.05
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5