3-{2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 773829
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H21FN2O3/c21-15-7-5-14(6-8-15)16-9-10-22(13-18(16)24)11-12-23-17-3-1-2-4-19(17)26-20(23)25/h1-8,16,18,24H,9-13H2/t16-,18+/m0/s1
• InChIKey: VDOLCMXJUKBAIO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13927746
• LogD (pH = 7.4): 1.9060849
• Log P: 2.6312785
• Molar Refractivity: 95.6857 cm^3
• Polarizability: 36.80449 Å^3
• Polar Surface Area: 53.01 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: 2.81
• LOG S: -3.19
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 4