(4S)-3,3,4-trimethyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 346519
• Molecular Formular: C15H26N2O2
• Molecular Mass: 266.37914
• Monoisotopic Mass: 266.19942808
• SMILES: n1c(cc(o1)CN1CC([C@](CC1)(O)C)(C)C)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C15H26N2O2/c1-11(2)13-8-12(19-16-13)9-17-7-6-15(5,18)14(3,4)10-17/h8,11,18H,6-7,9-10H2,1-5H3/t15-/m0/s1
• InChIKey: SIJMXOLUAIKLFM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-[(3-isopropylisoxazol-5-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16677798
• LogD (pH = 7.4): 1.5717026
• Log P: 2.1443927
• Molar Refractivity: 76.8349 cm^3
• Polarizability: 29.742123 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: 1.68
• LOG S: -1.57
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3