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

• ChemBase编号: 857530
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)C3CCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-14-16(2)26(24-15)20-8-6-19(7-9-20)23-21(27)17-10-12-25(13-11-17)22(28)18-4-3-5-18/h6-9,14,17-18H,3-5,10-13H2,1-2H3,(H,23,27)
• InChIKey: UMVSKCNCSYBROW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5642765
• LogD (pH = 7.4): 2.5655746
• Log P: 2.5655913
• 摩尔折射率: 111.0216 cm^3
• 极化性: 42.131203 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4