3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(propane-2-sulfonyl)piperidine

• ChemBase ID: 455842
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)C(C)C
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H25NO3S/c1-14(2)26(24,25)22-12-4-6-17(13-22)21(23)19-11-10-16-9-8-15-5-3-7-18(19)20(15)16/h3,5,7,10-11,14,17H,4,6,8-9,12-13H2,1-2H3
• InChIKey: WIGSZCIEMBZEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(propane-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(propane-2-sulfonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl[1-(isopropylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.160524
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5257149
• LogD (pH = 7.4): 3.5257149
• Log P: 3.5257149
• Molar Refractivity: 104.0507 cm^3
• Polarizability: 41.83859 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -4.09
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2