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

• ChemBase编号: 791289
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c1-27-14-17(13-25-27)15-28-11-3-5-20(16-28)23(29)26-22-6-2-4-19(12-22)18-7-9-21(24)10-8-18/h2,4,6-10,12-14,20H,3,5,11,15-16H2,1H3,(H,26,29)
• InChIKey: WKVUBLIDOXXDPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0586287
• LogD (pH = 7.4): 2.829076
• Log P: 3.79575
• 摩尔折射率: 125.3619 cm^3
• 极化性: 43.96799 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5