2-methoxy-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol

• ChemBase ID: 397345
• Molecular Formular: C24H30F3N3O2
• Molecular Mass: 449.5091096
• Monoisotopic Mass: 449.22901188
• SMILES: C(c1cc(N2CCN(C3CN(Cc4cc(c(cc4)OC)O)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-32-23-8-7-18(14-22(23)31)16-28-9-3-6-21(17-28)30-12-10-29(11-13-30)20-5-2-4-19(15-20)24(25,26)27/h2,4-5,7-8,14-15,21,31H,3,6,9-13,16-17H2,1H3
• InChIKey: HPRRPGXHKUZGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 2-methoxy-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• Synonyms: 2-methoxy-5-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.495977
• LogD (pH = 7.4): 3.2819896
• Log P: 4.3352675
• Molar Refractivity: 120.7974 cm^3
• Polarizability: 45.161255 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -4.4
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 4