1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 723215
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H25FN4O2/c1-30-22-11-6-17(15-20(22)24)16-27-13-3-2-5-21(27)23(29)26-18-7-9-19(10-8-18)28-14-4-12-25-28/h4,6-12,14-15,21H,2-3,5,13,16H2,1H3,(H,26,29)
• InChIKey: IVPHUIPNEILOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(3-fluoro-4-methoxybenzyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8442323
• LogD (pH = 7.4): 3.898514
• Log P: 3.9600995
• Molar Refractivity: 115.8912 cm^3
• Polarizability: 44.04775 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.56
• LOG S: -4.76
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5