1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine

• ChemBase ID: 505612
• Molecular Formular: C24H32FN3O2
• Molecular Mass: 413.5281832
• Monoisotopic Mass: 413.2478555
• SMILES: c1(CN2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)OC
• InChI: InChI=1S/C24H32FN3O2/c1-29-23-6-3-7-24(30-2)22(23)18-26-12-4-5-21(17-26)28-15-13-27(14-16-28)20-10-8-19(25)9-11-20/h3,6-11,21H,4-5,12-18H2,1-2H3
• InChIKey: XNUVMTDXBRPTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• Synonyms: 1-[1-(2,6-dimethoxybenzyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0142187
• LogD (pH = 7.4): 2.8258846
• Log P: 3.9644508
• Molar Refractivity: 119.5224 cm^3
• Polarizability: 45.755367 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -3.12
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4