4-(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase ID: 861627
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)c1cc[n+]([O-])cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cc[n+](cc1)[O-])Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H25N3O3/c1-18-3-2-4-22(17-18)19-5-7-23(8-6-19)26-24(29)20-9-13-27(14-10-20)25(30)21-11-15-28(31)16-12-21/h2-8,11-12,15-17,20H,9-10,13-14H2,1H3,(H,26,29)
• InChIKey: MEKRDGSCVMLFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• Synonyms: N-(3'-methyl-4-biphenylyl)-1-(1-oxidoisonicotinoyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.461464
• LogD (pH = 7.4): 2.461468
• Log P: 2.4614682
• Molar Refractivity: 122.9218 cm^3
• Polarizability: 46.543392 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -6.91
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4