1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 375546
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C25H27FN4O2/c1-3-22-16(2)23(29-28-22)25(32)30-13-5-7-19(15-30)24(31)27-21-11-9-17(10-12-21)18-6-4-8-20(26)14-18/h4,6,8-12,14,19H,3,5,7,13,15H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: JYRZHIDBJNNNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-N-(3'-fluoro-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.706591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2938843
• LogD (pH = 7.4): 4.293976
• Log P: 4.2939982
• 摩尔折射率: 124.6121 cm^3
• 极化性: 47.047108 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 4.47
• LOG S: -7.23
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4