3-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]propan-1-one

• ChemBase ID: 825974
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-18-21-9-12-22(18)11-8-19(25)23-10-7-16(17(24)13-23)14-3-5-15(20)6-4-14/h3-6,9,12,16-17,24H,2,7-8,10-11,13H2,1H3/t16-,17+/m0/s1
• InChIKey: LRWIFFIGSGNIIM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(4-fluorophenyl)piperidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.4
• Polar Surface Area: 58.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.472988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68044424
• LogD (pH = 7.4): 1.4774592
• Log P: 1.6743993
• Molar Refractivity: 93.6632 cm^3
• Polarizability: 35.85157 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5