1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 863825
• Molecular Formular: C14H18FNO4
• Molecular Mass: 283.2954232
• Monoisotopic Mass: 283.12198628
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C14H18FNO4/c1-14(20)4-5-16(8-12(14)18)13(19)7-9-2-3-11(17)10(15)6-9/h2-3,6,12,17-18,20H,4-5,7-8H2,1H3/t12-,14+/m0/s1
• InChIKey: RCSLQDJZCRKNQX-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• Synonyms: (3S*,4R*)-1-[(3-fluoro-4-hydroxyphenyl)acetyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.406901
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0016519714
• LogD (pH = 7.4): -0.041567605
• Log P: -0.0011181823
• Molar Refractivity: 70.6381 cm^3
• Polarizability: 27.155613 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.24
• LOG S: -0.89
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2