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

• ChemBase编号: 470894
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2cocc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cocc1)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H23N3O3/c1-13(2)15-3-7-20(18-15)17(16(21)22)5-8-19(9-6-17)11-14-4-10-23-12-14/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: FCHWWTRCGGYSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-furylmethyl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7588186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35653633
• LogD (pH = 7.4): -0.38334462
• Log P: -0.35301656
• 摩尔折射率: 97.4558 cm^3
• 极化性: 33.257195 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: 2.4
• LOG S: -5.63
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5