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

• ChemBase ID: 477428
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3c(OCC)cccc3)CCC2)ccc1
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H28N4O2/c1-2-30-23-12-4-3-8-19(23)17-27-14-6-9-20(18-27)24(29)26-21-10-5-11-22(16-21)28-15-7-13-25-28/h3-5,7-8,10-13,15-16,20H,2,6,9,14,17-18H2,1H3,(H,26,29)
• InChIKey: XQXZJYVDGFJINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-ethoxyphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-ethoxybenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97394466
• LogD (pH = 7.4): 2.7223206
• Log P: 3.862918
• Molar Refractivity: 120.6794 cm^3
• Polarizability: 46.2543 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.69
• LOG S: -5.12
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5