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

• ChemBase编号: 392239
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1[nH]nc(c1C)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C22H24N4O3/c1-15-19(16-6-3-2-4-7-16)24-25-20(15)22(28)26-11-9-17(10-12-26)21(27)23-14-18-8-5-13-29-18/h2-8,13,17H,9-12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: AOOZETOLVQTGGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.3164644
• LogD (pH = 7.4): 2.31628
• Log P: 2.3164842
• 摩尔折射率: 110.4044 cm^3
• 极化性: 42.51511 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.71679
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 0.88
• LOG S: -2.81
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4