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

• ChemBase ID: 780095
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: n1c(occ1CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H24N2O2S/c1-11(2)17-18-13(10-21-17)8-19-6-4-14(15(20)9-19)16-12(3)5-7-22-16/h5,7,10-11,14-15,20H,4,6,8-9H2,1-3H3/t14-,15-/m1/s1
• InChIKey: YTICIZNKKPAZIE-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6012924
• LogD (pH = 7.4): 2.888265
• Log P: 3.0051348
• Molar Refractivity: 88.4864 cm^3
• Polarizability: 34.150303 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: 2.67
• LOG S: -2.81
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4