N-[4-(3-methoxyphenyl)phenyl]-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 820144
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(OC)ccc4)cc3)CCC2)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C24H26N4O3/c1-16-22(14-25-27-16)24(30)28-12-4-6-19(15-28)23(29)26-20-10-8-17(9-11-20)18-5-3-7-21(13-18)31-2/h3,5,7-11,13-14,19H,4,6,12,15H2,1-2H3,(H,25,27)(H,26,29)
• InChIKey: LWUDQMVYRNXHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.859465
• LogD (pH = 7.4): 2.8596437
• Log P: 2.8596666
• Molar Refractivity: 121.3133 cm^3
• Polarizability: 46.306713 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -6.03
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4