{3-benzyl-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}methanol

• ChemBase ID: 488551
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O4S/c1-14-17(15(2)24-19-14)25(22,23)20-10-6-9-18(12-20,13-21)11-16-7-4-3-5-8-16/h3-5,7-8,21H,6,9-13H2,1-2H3
• InChIKey: XVTWEVHITKPCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-benzyl-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}methanol
• IUPAC Traditional name: [3-benzyl-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]methanol
• Synonyms: {3-benzyl-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6130447
• LogD (pH = 7.4): 1.6130469
• Log P: 1.6130469
• Molar Refractivity: 96.6749 cm^3
• Polarizability: 37.535378 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -3.19
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 4