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

• ChemBase编号: 333118
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C(=O)c3ccccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C(=O)c1ccccc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H26N4O3/c1-17-16-18(2)29(27-17)21-13-11-20(12-14-21)26-24(31)22-10-6-7-15-28(22)25(32)23(30)19-8-4-3-5-9-19/h3-5,8-9,11-14,16,22H,6-7,10,15H2,1-2H3,(H,26,31)
• InChIKey: KCLYVNMBSWVSTN-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-(2-oxo-2-phenylacetyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[oxo(phenyl)acetyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.52094
• LogD (pH = 7.4): 3.522238
• Log P: 3.5222547
• 摩尔折射率: 124.2234 cm^3
• 极化性: 46.976913 Å^3
• 极化表面积: 84.3 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: 3.87
• LOG S: -6.18
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5