(3S,4S)-4-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 725473
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H20FN3O2/c22-17-6-4-14(5-7-17)18-8-11-25(13-19(18)26)21(27)16-3-1-2-15(12-16)20-23-9-10-24-20/h1-7,9-10,12,18-19,26H,8,11,13H2,(H,23,24)/t18-,19+/m0/s1
• InChIKey: NOUZLSBHORHSLP-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9301693
• LogD (pH = 7.4): 2.5659766
• Log P: 2.5944798
• Molar Refractivity: 111.2727 cm^3
• Polarizability: 38.58539 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3