1-(2,6-difluorobenzoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 348217
• 分子式: C24H24F2N4O2
• 平均质量: 438.4697664
• 单一同位素质量: 438.18673247
• SMILES: C(=O)(N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1)c1c(F)cccc1F
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1c(F)cccc1F)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H24F2N4O2/c1-15-14-16(2)30(28-15)18-11-9-17(10-12-18)27-23(31)21-8-3-4-13-29(21)24(32)22-19(25)6-5-7-20(22)26/h5-7,9-12,14,21H,3-4,8,13H2,1-2H3,(H,27,31)
• InChIKey: JJMITIGNEPOPNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorobenzoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2,6-difluorobenzoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2,6-difluorobenzoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9466853
• LogD (pH = 7.4): 3.947983
• Log P: 3.9479997
• 摩尔折射率: 119.7147 cm^3
• 极化性: 44.230576 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: 4.38
• LOG S: -7.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4