3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 512226
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C21H22N2O4/c24-19-13-23(21(26)8-7-17-12-20(25)22-27-17)10-9-18(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12,18-19,24H,7-10,13H2,(H,22,25)/t18-,19+/m0/s1
• InChIKey: AVVRTMDHMXYORY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 5.969507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2539463
• LogD (pH = 7.4): 1.0434244
• Log P: 2.3792195
• Molar Refractivity: 101.8704 cm^3
• Polarizability: 39.834988 Å^3
• Polar Surface Area: 86.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.53
• Polar Surface Area: 86.8 Å^2