3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide

• ChemBase ID: 837940
• Molecular Formular: C27H28N2O2
• Molecular Mass: 412.52342
• Monoisotopic Mass: 412.21507815
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Nc1c(C)cccc1C
• InChI: InChI=1S/C27H28N2O2/c1-17-6-3-7-18(2)25(17)28-27(31)29-15-5-9-21(16-29)26(30)23-14-13-20-12-11-19-8-4-10-22(23)24(19)20/h3-4,6-8,10,13-14,21H,5,9,11-12,15-16H2,1-2H3,(H,28,31)
• InChIKey: YOJSQVWNUXBRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• Synonyms: 3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.798686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8874564
• LogD (pH = 7.4): 5.8874564
• Log P: 5.8874564
• Molar Refractivity: 126.2489 cm^3
• Polarizability: 48.342445 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.5
• LOG S: -6.6
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3