1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase ID: 604908
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H20FN3O3/c1-16(23)6-7-20(9-13(16)21)15(22)5-4-14-18-11-3-2-10(17)8-12(11)19-14/h2-3,8,13,21,23H,4-7,9H2,1H3,(H,18,19)/t13-,16+/m0/s1
• InChIKey: IVNTVEOZJLGLBE-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• Synonyms: (3S*,4R*)-1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.889226
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33829588
• LogD (pH = 7.4): -0.105194114
• Log P: -0.10111549
• Molar Refractivity: 81.5941 cm^3
• Polarizability: 32.62908 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.83
• LOG S: -2.25
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3