1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 629074
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cn(nc1)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H25FN4O2/c25-21-6-4-5-18(13-21)15-28-17-20(9-10-23(28)30)24(31)26-12-11-19-14-27-29(16-19)22-7-2-1-3-8-22/h1-8,13-14,16,20H,9-12,15,17H2,(H,26,31)
• InChIKey: WZXYIGAFZKZFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.992369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8501089
• LogD (pH = 7.4): 2.8501482
• Log P: 2.8501487
• 摩尔折射率: 117.1187 cm^3
• 极化性: 44.910492 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.55
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7