2-[4-(1-benzylpiperidin-4-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 405734
• Molecular Formular: C25H34FN3O
• Molecular Mass: 411.5553632
• Monoisotopic Mass: 411.26859094
• SMILES: N1(Cc2c(F)cccc2)C(CN(C2CCN(CC2)Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H34FN3O/c26-25-9-5-4-8-22(25)19-28-15-16-29(20-24(28)12-17-30)23-10-13-27(14-11-23)18-21-6-2-1-3-7-21/h1-9,23-24,30H,10-20H2
• InChIKey: GXAJLOWWFUQBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzylpiperidin-4-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1-benzylpiperidin-4-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1-benzyl-4-piperidinyl)-1-(2-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0880933
• LogD (pH = 7.4): 0.9468342
• Log P: 3.0853682
• Molar Refractivity: 121.7588 cm^3
• Polarizability: 47.258396 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -1.71
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7