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

• ChemBase ID: 479520
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3ccc(cc3)OC)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H26N4O2/c1-29-22-10-8-18(9-11-22)16-26-13-3-5-19(17-26)23(28)25-20-6-2-7-21(15-20)27-14-4-12-24-27/h2,4,6-12,14-15,19H,3,5,13,16-17H2,1H3,(H,25,28)
• InChIKey: AKGSFGDXCAFDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4597085
• LogD (pH = 7.4): 2.1558325
• Log P: 3.5061097
• Molar Refractivity: 115.9308 cm^3
• Polarizability: 44.409794 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: 4.16
• LOG S: -4.62
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5