N-(4-acetylphenyl)-3-(naphthalene-2-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 608124
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H24N2O3/c1-17(28)18-10-12-23(13-11-18)26-25(30)27-14-4-7-22(16-27)24(29)21-9-8-19-5-2-3-6-20(19)15-21/h2-3,5-6,8-13,15,22H,4,7,14,16H2,1H3,(H,26,30)
• InChIKey: RGWJZEPCVGGPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-(naphthalene-2-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-(naphthalene-2-carbonyl)piperidine-1-carboxamide
• Synonyms: N-(4-acetylphenyl)-3-(2-naphthoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.863198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8551443
• LogD (pH = 7.4): 3.8551428
• Log P: 3.8551443
• Molar Refractivity: 118.2891 cm^3
• Polarizability: 45.723595 Å^3
• Polar Surface Area: 66.48 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: 4.16
• LOG S: -6.11
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4