N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(furan-2-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 523405
• 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)C2N(Cc3occc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccco1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-16-14-17(2)26(24-16)19-10-8-18(9-11-19)23-22(27)21-7-3-4-12-25(21)15-20-6-5-13-28-20/h5-6,8-11,13-14,21H,3-4,7,12,15H2,1-2H3,(H,23,27)
• InChIKey: PXSZNQBDUPLVHV-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-2-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(furan-2-ylmethyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-furylmethyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8215421
• LogD (pH = 7.4): 3.210275
• Log P: 3.366247
• 摩尔折射率: 111.3437 cm^3
• 极化性: 42.268932 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: 4.27
• LOG S: -4.84
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5