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

• ChemBase编号: 716069
• 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)NCc4ncccc4)CC3)CC2)c(cc(o1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1oc(cc1C)C)NCc1ccccn1
• InChI: InChI=1S/C24H32N4O3/c1-17-15-18(2)31-22(17)24(30)28-13-8-21(9-14-28)27-11-6-19(7-12-27)23(29)26-16-20-5-3-4-10-25-20/h3-5,10,15,19,21H,6-9,11-14,16H2,1-2H3,(H,26,29)
• InChIKey: BGELPNQWWFOXDC-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-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3,5-dimethyl-2-furoyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.150319
• LogD (pH = 7.4): -0.63245654
• Log P: 1.1493905
• 摩尔折射率: 119.997 cm^3
• 极化性: 45.641747 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: -4.58
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5