(3R,4R)-4-ethyl-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidine-3,4-diol

• ChemBase ID: 864865
• Molecular Formular: C21H24FNO4
• Molecular Mass: 373.4179632
• Monoisotopic Mass: 373.16893647
• SMILES: N1(C(=O)c2cc(OCc3cc(F)ccc3)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)OCc1cccc(c1)F
• InChI: InChI=1S/C21H24FNO4/c1-2-21(26)9-10-23(13-19(21)24)20(25)16-6-4-8-18(12-16)27-14-15-5-3-7-17(22)11-15/h3-8,11-12,19,24,26H,2,9-10,13-14H2,1H3/t19-,21-/m1/s1
• InChIKey: WQWSYHKCTDJIGZ-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-{3-[(3-fluorophenyl)methoxy]benzoyl}piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-{3-[(3-fluorobenzyl)oxy]benzoyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4116058
• LogD (pH = 7.4): 2.4116056
• Log P: 2.411606
• Molar Refractivity: 100.2056 cm^3
• Polarizability: 38.356907 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.16
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5