1-[(3-fluorophenyl)methyl]-4-{[3-(pyridin-2-yl)phenyl]methyl}piperazine

• ChemBase ID: 586687
• Molecular Formular: C23H24FN3
• Molecular Mass: 361.4551632
• Monoisotopic Mass: 361.195426
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2cc(c3ncccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C23H24FN3/c24-22-8-4-6-20(16-22)18-27-13-11-26(12-14-27)17-19-5-3-7-21(15-19)23-9-1-2-10-25-23/h1-10,15-16H,11-14,17-18H2
• InChIKey: QQVLURJMCPAUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[3-(pyridin-2-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[3-(pyridin-2-yl)phenyl]methyl}piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-[3-(2-pyridinyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8913448
• LogD (pH = 7.4): 3.685112
• Log P: 4.4443407
• Molar Refractivity: 108.0871 cm^3
• Polarizability: 43.0546 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -3.32
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5