N-[3-(3-methylphenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 695479
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCOCC1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N2O3/c1-18-5-2-6-20(15-18)21-7-3-9-23(16-21)26-24(28)22-8-4-12-27(17-22)25(29)19-10-13-30-14-11-19/h2-3,5-7,9,15-16,19,22H,4,8,10-14,17H2,1H3,(H,26,28)
• InChIKey: SXLNZEODUYEJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-methylphenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6620357
• LogD (pH = 7.4): 3.6620362
• Log P: 3.6620364
• Molar Refractivity: 119.6926 cm^3
• Polarizability: 46.787453 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -5.49
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4