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

• ChemBase ID: 862771
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(Cc3c(cc(cc3)F)OC)CC2)cc1
• Canonical SMILES: COc1cc(F)ccc1CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H25FN4O2/c1-30-22-15-19(24)4-3-18(22)16-27-13-9-17(10-14-27)23(29)26-20-5-7-21(8-6-20)28-12-2-11-25-28/h2-8,11-12,15,17H,9-10,13-14,16H2,1H3,(H,26,29)
• InChIKey: OEGXEZHLEMPXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2930161
• LogD (pH = 7.4): 3.0037823
• Log P: 3.4929042
• Molar Refractivity: 116.3012 cm^3
• Polarizability: 44.04777 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: 3.64
• LOG S: -5.22
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5