2-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol

• ChemBase ID: 377525
• Molecular Formular: C23H28F3N3O
• Molecular Mass: 419.4831296
• Monoisotopic Mass: 419.21844719
• SMILES: C(c1cc(N2CCN(C3CN(Cc4c(O)cccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O/c24-23(25,26)19-6-3-7-20(15-19)28-11-13-29(14-12-28)21-8-4-10-27(17-21)16-18-5-1-2-9-22(18)30/h1-3,5-7,9,15,21,30H,4,8,10-14,16-17H2
• InChIKey: HZYOGXOCMPDDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 2-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• Synonyms: 2-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.324999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2131039
• LogD (pH = 7.4): 2.6649146
• Log P: 3.517061
• Molar Refractivity: 114.3342 cm^3
• Polarizability: 42.616756 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -4.56
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4