N-(4-acetylphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 321076
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C24H28N2O4/c1-16(2)30-22-8-4-6-19(14-22)23(28)20-7-5-13-26(15-20)24(29)25-21-11-9-18(10-12-21)17(3)27/h4,6,8-12,14,16,20H,5,7,13,15H2,1-3H3,(H,25,29)
• InChIKey: UZFLQDHNSKFZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-(3-isopropoxybenzoyl)piperidine-1-carboxamide
• Synonyms: N-(4-acetylphenyl)-3-(3-isopropoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.86317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.481379
• LogD (pH = 7.4): 3.4813778
• Log P: 3.4813793
• Molar Refractivity: 117.4695 cm^3
• Polarizability: 44.404125 Å^3
• Polar Surface Area: 75.71 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: 4.04
• LOG S: -5.8
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5