N-[4-(3-methoxyphenyl)phenyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 763351
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: C(=O)(C1CN(Cc2[nH]nc(c2)C)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C24H28N4O2/c1-17-13-22(27-26-17)16-28-12-4-6-20(15-28)24(29)25-21-10-8-18(9-11-21)19-5-3-7-23(14-19)30-2/h3,5,7-11,13-14,20H,4,6,12,15-16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: MSSFTQMFPUPUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0708549
• LogD (pH = 7.4): 2.817794
• Log P: 3.4230719
• Molar Refractivity: 120.8617 cm^3
• Polarizability: 46.859196 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.02
• LOG S: -4.96
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5