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

• ChemBase ID: 473590
• Molecular Formular: C19H27F4N3O
• Molecular Mass: 389.4307928
• Monoisotopic Mass: 389.20902538
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCCC(F)(F)F)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CCCC(F)(F)F)CC[C@H]1N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H27F4N3O/c20-15-4-1-2-5-16(15)25-10-12-26(13-11-25)17-6-9-24(14-18(17)27)8-3-7-19(21,22)23/h1-2,4-5,17-18,27H,3,6-14H2/t17-,18-/m1/s1
• InChIKey: JRMHKEZQDNTQQI-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58834475
• LogD (pH = 7.4): 1.7219485
• Log P: 2.9216833
• Molar Refractivity: 97.9582 cm^3
• Polarizability: 36.55954 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.27
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5