N-(3-methoxyphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 687643
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C23H28N2O4/c1-16(2)29-21-11-4-7-17(13-21)22(26)18-8-6-12-25(15-18)23(27)24-19-9-5-10-20(14-19)28-3/h4-5,7,9-11,13-14,16,18H,6,8,12,15H2,1-3H3,(H,24,27)
• InChIKey: KSWCMCAPCWCSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: 3-(3-isopropoxybenzoyl)-N-(3-methoxyphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0022955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7660604
• LogD (pH = 7.4): 3.7660594
• Log P: 3.7660604
• Molar Refractivity: 113.5299 cm^3
• Polarizability: 43.187542 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -5.55
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4