1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 628336
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C2CCN(Cc3cocc3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cocc1)NCc1cccnc1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-15-18-2-1-8-23-14-18)20-3-11-26(12-4-20)21-5-9-25(10-6-21)16-19-7-13-28-17-19/h1-2,7-8,13-14,17,20-21H,3-6,9-12,15-16H2,(H,24,27)
• InChIKey: IARPEDBUIWWSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-furylmethyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.524817
• LogD (pH = 7.4): -1.37876
• Log P: 1.078339
• 摩尔折射率: 110.1217 cm^3
• 极化性: 42.62497 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -1.77
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6