3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase ID: 489522
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C24H27N3O3S/c1-15-24(16(2)26(3)25-15)31(29,30)27-13-5-7-19(14-27)23(28)21-12-11-18-10-9-17-6-4-8-20(21)22(17)18/h4,6,8,11-12,19H,5,7,9-10,13-14H2,1-3H3
• InChIKey: OSKAJKHYWOEPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• IUPAC Traditional name: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-(trimethylpyrazol-4-ylsulfonyl)piperidine
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.156034
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3211381
• LogD (pH = 7.4): 3.3212693
• Log P: 3.321271
• Molar Refractivity: 133.4293 cm^3
• Polarizability: 47.97185 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.19
• LOG S: -4.9
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3