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

• ChemBase编号: 746354
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1ccc(c2occc2)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc(cc1)c1ccco1)n1cccn1
• InChI: InChI=1S/C20H21N3O3/c24-19(25)20(23-11-2-10-21-23)8-12-22(13-9-20)15-16-4-6-17(7-5-16)18-3-1-14-26-18/h1-7,10-11,14H,8-9,12-13,15H2,(H,24,25)
• InChIKey: MPUJJXALXKVKJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4165382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16703667
• LogD (pH = 7.4): -0.17280814
• Log P: -0.1652448
• 摩尔折射率: 108.6766 cm^3
• 极化性: 38.738182 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: 2.97
• LOG S: -6.37
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5