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

• ChemBase编号: 786665
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(c1cocc1)N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cocc1)NCc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c27-21(24-14-17-3-1-8-23-13-17)18-4-2-9-26(15-18)20-5-10-25(11-6-20)22(28)19-7-12-29-16-19/h1,3,7-8,12-13,16,18,20H,2,4-6,9-11,14-15H2,(H,24,27)
• InChIKey: JUEHRTUKCGOXCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.229866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8406615
• LogD (pH = 7.4): -1.4384551
• Log P: 0.5908421
• 摩尔折射率: 110.2968 cm^3
• 极化性: 42.11325 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: 0.4
• LOG S: -1.13
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5