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

• ChemBase编号: 364781
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: C(=O)(N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccccc1F)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H25FN4O2/c1-16-15-17(2)29(27-16)19-12-10-18(11-13-19)26-23(30)22-9-5-6-14-28(22)24(31)20-7-3-4-8-21(20)25/h3-4,7-8,10-13,15,22H,5-6,9,14H2,1-2H3,(H,26,30)
• InChIKey: GEUMVJPMEXIMGW-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-fluorobenzoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-fluorobenzoyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-fluorobenzoyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8039834
• LogD (pH = 7.4): 3.8052812
• Log P: 3.8052979
• 摩尔折射率: 119.4983 cm^3
• 极化性: 44.53057 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: 4.21
• LOG S: -7.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4