(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1,3-thiazol-2-yl)piperidin-3-ol

• ChemBase ID: 596877
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: c1(N2C[C@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)O)nccs1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)c1nccs1
• InChI: InChI=1S/C18H23FN4OS/c19-14-3-1-2-4-15(14)21-8-10-22(11-9-21)16-5-7-23(13-17(16)24)18-20-6-12-25-18/h1-4,6,12,16-17,24H,5,7-11,13H2/t16-,17-/m1/s1
• InChIKey: OZOWNBDUXLZVKD-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1,3-thiazol-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1,3-thiazol-2-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(1,3-thiazol-2-yl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2057705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0482314
• LogD (pH = 7.4): 2.4696841
• Log P: 2.6417856
• Molar Refractivity: 98.4815 cm^3
• Polarizability: 36.92954 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -2.35
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3