(3S,4S)-4-(4-fluorophenyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-3-ol

• ChemBase ID: 640823
• Molecular Formular: C19H18FN3O2S
• Molecular Mass: 371.4285232
• Monoisotopic Mass: 371.11037605
• SMILES: N1(C(=O)c2sc(c3ncc[nH]3)cc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C19H18FN3O2S/c20-13-3-1-12(2-4-13)14-7-10-23(11-15(14)24)19(25)17-6-5-16(26-17)18-21-8-9-22-18/h1-6,8-9,14-15,24H,7,10-11H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: WPHPLQUXQHONFJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.750175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1945922
• LogD (pH = 7.4): 2.4978185
• Log P: 2.5040672
• Molar Refractivity: 107.9467 cm^3
• Polarizability: 37.315952 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: 2.37
• LOG S: -3.93
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3