1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 585758
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NCc4cnccc4)CC3)CC2)c(cc(o1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1oc(cc1C)C)NCc1cccnc1
• InChI: InChI=1S/C24H32N4O3/c1-17-14-18(2)31-22(17)24(30)28-12-7-21(8-13-28)27-10-5-20(6-11-27)23(29)26-16-19-4-3-9-25-15-19/h3-4,9,14-15,20-21H,5-8,10-13,16H2,1-2H3,(H,26,29)
• InChIKey: NUMKCQGMHBYDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3,5-dimethyl-2-furoyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2863476
• LogD (pH = 7.4): -0.71471083
• Log P: 1.0679185
• 摩尔折射率: 120.5192 cm^3
• 极化性: 45.64091 Å^3
• 极化表面积: 78.68 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: 0.07
• LOG S: -4.28
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5