1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(naphthalene-2-carbonyl)piperidine

• ChemBase ID: 823629
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H22N2O4S/c1-14-21(15(2)27-22-14)28(25,26)23-11-5-8-19(13-23)20(24)18-10-9-16-6-3-4-7-17(16)12-18/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3
• InChIKey: XWXHNGQCRXFITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(naphthalene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-(naphthalene-2-carbonyl)piperidine
• Synonyms: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.163847
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6948373
• LogD (pH = 7.4): 2.6948395
• Log P: 2.6948395
• Molar Refractivity: 107.6877 cm^3
• Polarizability: 42.59039 Å^3
• Polar Surface Area: 80.48 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: 3.49
• LOG S: -4.27
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3