4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 345108
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c1-14-4-2-6-17(20-14)22-11-8-19(9-12-22,18(24)25)23-10-7-15(21-23)16-5-3-13-26-16/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,25)
• InChIKey: ISSJCNDZBNHMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.286805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5160436
• LogD (pH = 7.4): 0.13482124
• Log P: 0.49212626
• 摩尔折射率: 106.9386 cm^3
• 极化性: 37.39947 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.48
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4