N-[3-(3-methoxyphenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide

• ChemBase ID: 849190
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1ccncc1
• InChI: InChI=1S/C25H25N3O3/c1-31-22-9-5-7-20(17-22)19-6-4-8-21(16-19)27-24(29)23-10-2-3-15-28(23)25(30)18-11-13-26-14-12-18/h4-9,11-14,16-17,23H,2-3,10,15H2,1H3,(H,27,29)
• InChIKey: AEFGYIYWPGQQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methoxyphenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(3-methoxyphenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-2-carboxamide
• Synonyms: 1-isonicotinoyl-N-(3'-methoxy-3-biphenylyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.20811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.515011
• LogD (pH = 7.4): 3.5176926
• Log P: 3.5177276
• Molar Refractivity: 120.6215 cm^3
• Polarizability: 46.842785 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -5.85
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4