1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 841167
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: CC(c1ccc(o1)C(=O)N1CCN(CC1)c1ccncc1)N1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-17(23-11-3-2-4-12-23)19-5-6-20(27-19)21(26)25-15-13-24(14-16-25)18-7-9-22-10-8-18/h5-10,17H,2-4,11-16H2,1H3
• InChIKey: RFAKQDVFHMNVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}-4-(pyridin-4-yl)piperazine
• 别名: 1-[5-(1-piperidin-1-ylethyl)-2-furoyl]-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5002656
• LogD (pH = 7.4): 0.41540727
• Log P: 1.9803913
• 摩尔折射率: 106.6934 cm^3
• 极化性: 40.187733 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.17
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4