3-(1,2-dihydroacenaphthylene-5-carbonyl)-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 594038
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C21H24N2O2/c1-2-22-21(25)23-12-4-6-16(13-23)20(24)18-11-10-15-9-8-14-5-3-7-17(18)19(14)15/h3,5,7,10-11,16H,2,4,6,8-9,12-13H2,1H3,(H,22,25)
• InChIKey: CQSJVNXSIBVIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.199853
• LogD (pH = 7.4): 3.1998532
• Log P: 3.1998532
• Molar Refractivity: 99.3567 cm^3
• Polarizability: 38.887684 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.01
• LOG S: -5.04
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2