5-[1-(piperidin-1-yl)ethyl]-N-[2-(pyridin-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 598703
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(oc(C(=O)NCCc2ncccc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCCc1ccccn1
• InChI: InChI=1S/C19H25N3O2/c1-15(22-13-5-2-6-14-22)17-8-9-18(24-17)19(23)21-12-10-16-7-3-4-11-20-16/h3-4,7-9,11,15H,2,5-6,10,12-14H2,1H3,(H,21,23)
• InChIKey: NGDCFPZITYNLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-1-yl)ethyl]-N-[2-(pyridin-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[1-(piperidin-1-yl)ethyl]-N-[2-(pyridin-2-yl)ethyl]furan-2-carboxamide
• 别名: 5-(1-piperidin-1-ylethyl)-N-(2-pyridin-2-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.901613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48326936
• LogD (pH = 7.4): 1.3277849
• Log P: 2.061433
• 摩尔折射率: 94.0379 cm^3
• 极化性: 36.09357 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.59
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6