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

• ChemBase编号: 374356
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc(nn1C)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H25FN4O2/c1-16-13-22(28(2)27-16)24(31)29-12-4-6-19(15-29)23(30)26-21-7-3-5-18(14-21)17-8-10-20(25)11-9-17/h3,5,7-11,13-14,19H,4,6,12,15H2,1-2H3,(H,26,30)
• InChIKey: OMPOHPFNVNQNSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2035966
• LogD (pH = 7.4): 3.2037153
• Log P: 3.203717
• 摩尔折射率: 130.16 cm^3
• 极化性: 45.2019 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: 3.61
• LOG S: -7.15
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4