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

• ChemBase编号: 406018
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C(C)(C)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C(C)(C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-14-16(2)26(24-15)18-11-9-17(10-12-18)23-20(27)19-8-6-7-13-25(19)21(28)22(3,4)5/h9-12,14,19H,6-8,13H2,1-5H3,(H,23,27)
• InChIKey: CZVMXFKFTASQTC-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-(2,2-dimethylpropanoyl)piperidine-2-carboxamide
• IUPAC传统名: 1-(2,2-dimethylpropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2,2-dimethylpropanoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6066427
• LogD (pH = 7.4): 3.6079412
• Log P: 3.6079578
• 摩尔折射率: 112.3138 cm^3
• 极化性: 42.860207 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.73
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4