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

• ChemBase ID: 588211
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: c1(CN2C(CO)CCCC2)c(onc1C)C
• Canonical SMILES: OCC1CCCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C12H20N2O2/c1-9-12(10(2)16-13-9)7-14-6-4-3-5-11(14)8-15/h11,15H,3-8H2,1-2H3
• InChIKey: IZQZPZPUVIZOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.938048
• LogD (pH = 7.4): -0.17038438
• Log P: 0.83015066
• Molar Refractivity: 63.8884 cm^3
• Polarizability: 24.149483 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -0.87
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3