4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(3-hydroxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 678467
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C20H21N3O4/c24-16-4-1-3-15(13-16)14-22-10-7-20(8-11-22,19(25)26)23-9-6-17(21-23)18-5-2-12-27-18/h1-6,9,12-13,24H,7-8,10-11,14H2,(H,25,26)
• InChIKey: DEUGTFBUWSTWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(3-hydroxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(3-hydroxyphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-(3-hydroxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7219582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0836154
• LogD (pH = 7.4): -0.10716372
• Log P: -0.08038597
• 摩尔折射率: 110.2855 cm^3
• 极化性: 39.358704 Å^3
• 极化表面积: 91.73 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: 2.39
• LOG S: -5.41
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5