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

• ChemBase编号: 496062
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cocc1)NCc1cccnc1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-14-18-3-1-8-23-13-18)20-4-2-9-26(16-20)21-5-10-25(11-6-21)15-19-7-12-28-17-19/h1,3,7-8,12-13,17,20-21H,2,4-6,9-11,14-16H2,(H,24,27)
• InChIKey: NXVAORJKCLSEJE-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-3-carboxamide
• IUPAC传统名: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3-furylmethyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.439098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.395107
• LogD (pH = 7.4): -1.4459955
• Log P: 1.2342465
• 摩尔折射率: 109.9677 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: 1.08
• LOG S: -1.61
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6