(3R,4R)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 322057
• Molecular Formular: C22H32FN5O
• Molecular Mass: 401.5207832
• Monoisotopic Mass: 401.25908889
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CCc1nc(c([nH]1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C22H32FN5O/c1-3-22-24-16(2)18(25-22)14-26-9-8-20(21(29)15-26)28-12-10-27(11-13-28)19-7-5-4-6-17(19)23/h4-7,20-21,29H,3,8-15H2,1-2H3,(H,24,25)/t20-,21-/m1/s1
• InChIKey: ONJULAIJJVILDN-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8795311
• LogD (pH = 7.4): 0.93643683
• Log P: 1.8885976
• Molar Refractivity: 114.4053 cm^3
• Polarizability: 43.533566 Å^3
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.41
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 4