1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 538314
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: N1(C(=O)c2cocc2)C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cocc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H21N3O4/c26-21(19-8-4-5-12-25(19)22(27)16-11-13-28-15-16)24-17-9-10-20(23-14-17)29-18-6-2-1-3-7-18/h1-3,6-7,9-11,13-15,19H,4-5,8,12H2,(H,24,26)
• InChIKey: JGZKFFKMPQKHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-(furan-3-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-(3-furoyl)-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 108.0898 cm^3
• 极化性: 40.595276 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.347078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2631483
• LogD (pH = 7.4): 3.2631588
• Log P: 3.2631636

Provided by Chembridge

• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.25