{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 658957
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: c1(onc(c1)CC)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1onc(c1)CC)CC=C(C)C
• InChI: InChI=1S/C17H28N2O2/c1-4-15-10-16(21-18-15)11-19-9-5-7-17(12-19,13-20)8-6-14(2)3/h6,10,20H,4-5,7-9,11-13H2,1-3H3
• InChIKey: ZBXIFSYBZQCSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10867264
• LogD (pH = 7.4): 1.8707778
• Log P: 2.5588093
• Molar Refractivity: 87.1266 cm^3
• Polarizability: 33.18309 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -2.63
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6