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

• ChemBase ID: 482470
• Molecular Formular: C22H26ClF2N3
• Molecular Mass: 405.9117464
• Monoisotopic Mass: 405.17833197
• SMILES: c1(CN2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H26ClF2N3/c23-21-4-1-5-22(25)20(21)16-26-10-2-3-19(15-26)28-13-11-27(12-14-28)18-8-6-17(24)7-9-18/h1,4-9,19H,2-3,10-16H2
• InChIKey: POGFPQYAXYSALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3221407
• LogD (pH = 7.4): 4.1140256
• Log P: 5.02654
• Molar Refractivity: 111.6172 cm^3
• Polarizability: 42.26185 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.93
• LOG S: -4.0
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4