N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 622562
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3cocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cocc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-16-13-17(2)26(24-16)21-5-3-20(4-6-21)23-22(27)19-7-10-25(11-8-19)14-18-9-12-28-15-18/h3-6,9,12-13,15,19H,7-8,10-11,14H2,1-2H3,(H,23,27)
• InChIKey: IYOANYBDWHCEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2703999
• LogD (pH = 7.4): 2.0440228
• Log P: 2.9790506
• 摩尔折射率: 111.8762 cm^3
• 极化性: 42.268272 Å^3
• 极化表面积: 63.3 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: 3.15
• LOG S: -4.78
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5