3-ethyl-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 695314
• Molecular Formular: C14H24N2O2
• Molecular Mass: 252.35256
• Monoisotopic Mass: 252.18377802
• SMILES: n1c(occ1CN1CC(O)(CCC1)CC)C(C)C
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C14H24N2O2/c1-4-14(17)6-5-7-16(10-14)8-12-9-18-13(15-12)11(2)3/h9,11,17H,4-8,10H2,1-3H3
• InChIKey: TYUWBSVXNXRECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-ethyl-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
• Synonyms: 3-ethyl-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.41888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04790555
• LogD (pH = 7.4): 1.6119859
• Log P: 1.8831543
• Molar Refractivity: 71.0957 cm^3
• Polarizability: 27.901325 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -1.11
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4