N-[3-(3-methoxyphenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxamide

• ChemBase ID: 829309
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4cc(OC)ccc4)ccc3)CCCC2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1ccnn1C
• InChI: InChI=1S/C24H26N4O3/c1-27-22(12-13-25-27)24(30)28-14-4-3-11-21(28)23(29)26-19-9-5-7-17(15-19)18-8-6-10-20(16-18)31-2/h5-10,12-13,15-16,21H,3-4,11,14H2,1-2H3,(H,26,29)
• InChIKey: NFTRPGYAVRFOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.208053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0832465
• LogD (pH = 7.4): 3.0832603
• Log P: 3.0832613
• Molar Refractivity: 131.5593 cm^3
• Polarizability: 46.308563 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -5.59
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4