N-[3-(furan-2-yl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 646577
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4occc4)ccc3)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccnn1C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c1-24-18(7-10-22-24)21(27)25-11-8-15(9-12-25)20(26)23-17-5-2-4-16(14-17)19-6-3-13-28-19/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,23,26)
• InChIKey: MJQNYYREZLKZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.778108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.833969
• LogD (pH = 7.4): 1.8339837
• Log P: 1.833984
• 摩尔折射率: 117.897 cm^3
• 极化性: 40.664936 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.43
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4