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

• ChemBase编号: 744016
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CC(C)(C)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CC(C)(C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H32N4O2/c1-16-14-17(2)27(25-16)19-11-9-18(10-12-19)24-22(29)20-8-6-7-13-26(20)21(28)15-23(3,4)5/h9-12,14,20H,6-8,13,15H2,1-5H3,(H,24,29)
• InChIKey: CXJNGFHPQQSLEU-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-(3,3-dimethylbutanoyl)piperidine-2-carboxamide
• IUPAC传统名: 1-(3,3-dimethylbutanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(3,3-dimethylbutanoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5392776
• LogD (pH = 7.4): 3.5405755
• Log P: 3.5405922
• 摩尔折射率: 116.863 cm^3
• 极化性: 44.702675 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.31
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5