1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine

• ChemBase ID: 728072
• Molecular Formular: C24H32FN3O2
• Molecular Mass: 413.5281832
• Monoisotopic Mass: 413.2478555
• SMILES: N1(C2CN(Cc3cc(cc(c3)OC)OC)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCN(CC2)c2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C24H32FN3O2/c1-29-23-14-19(15-24(16-23)30-2)17-26-9-3-4-22(18-26)28-12-10-27(11-13-28)21-7-5-20(25)6-8-21/h5-8,14-16,22H,3-4,9-13,17-18H2,1-2H3
• InChIKey: YEAZZPVEQHREAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• Synonyms: 1-[1-(3,5-dimethoxybenzyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.23
• LOG S: -3.04
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 119.5224 cm^3
• Polarizability: 45.75494 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.84540784
• LogD (pH = 7.4): 2.627863
• Log P: 3.9644508