(3S,4S)-4-(naphthalen-2-yl)-1-(1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase ID: 568420
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: N1(C(=O)c2nocc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1nocc1
• InChI: InChI=1S/C19H18N2O3/c22-18-12-21(19(23)17-8-10-24-20-17)9-7-16(18)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,8,10-11,16,18,22H,7,9,12H2/t16-,18+/m0/s1
• InChIKey: DOAATTDUXDFMMC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-(1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-(1,2-oxazole-3-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(isoxazol-3-ylcarbonyl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.28535
• LogD (pH = 7.4): 2.28535
• Log P: 2.28535
• Molar Refractivity: 90.5201 cm^3
• Polarizability: 35.34117 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.14
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2