N-[4-(3-methoxyphenyl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 593615
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C24H30N2O3/c1-28-23-6-2-4-19(16-23)18-7-9-21(10-8-18)25-24(27)20-5-3-13-26(17-20)22-11-14-29-15-12-22/h2,4,6-10,16,20,22H,3,5,11-15,17H2,1H3,(H,25,27)
• InChIKey: SDPLRSZNZURNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14010568
• LogD (pH = 7.4): 0.88612187
• Log P: 3.3042297
• Molar Refractivity: 116.5682 cm^3
• Polarizability: 46.027985 Å^3
• Polar Surface Area: 50.8 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: 3.32
• LOG S: -4.33
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4