1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 519945
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3c(ccc(c3)OC)O)CCC2)ccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1)O
• InChI: InChI=1S/C23H26N4O3/c1-30-21-8-9-22(28)18(13-21)16-26-11-3-5-17(15-26)23(29)25-19-6-2-7-20(14-19)27-12-4-10-24-27/h2,4,6-10,12-14,17,28H,3,5,11,15-16H2,1H3,(H,25,29)
• InChIKey: FLYKXSININFVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-hydroxy-5-methoxybenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.599077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.053250812
• LogD (pH = 7.4): 1.4634866
• Log P: 2.480357
• Molar Refractivity: 117.9117 cm^3
• Polarizability: 45.002216 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.62
• LOG S: -4.4
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5