1-(cyclohexylmethyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase ID: 779430
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1OCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCO1)CC1CCCCC1
• InChI: InChI=1S/C16H28N2O3/c19-15-16(20,13-18-10-5-11-21-18)8-4-9-17(15)12-14-6-2-1-3-7-14/h14,20H,1-13H2
• InChIKey: ZLPMSWHXGNMJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-hydroxy-3-(2-isoxazolidinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.362183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9278296
• LogD (pH = 7.4): 0.9279488
• Log P: 0.92795503
• Molar Refractivity: 80.8252 cm^3
• Polarizability: 32.07293 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -1.73
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4