2-{1-[(2-fluorophenyl)methyl]-4-(quinolin-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 673730
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2nc3c(cc2)cccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H26FN3O/c24-22-7-3-1-6-19(22)15-27-13-12-26(17-21(27)11-14-28)16-20-10-9-18-5-2-4-8-23(18)25-20/h1-10,21,28H,11-17H2
• InChIKey: HAYLITJLVGREET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-4-(quinolin-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-4-(quinolin-2-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(2-fluorobenzyl)-4-(2-quinolinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3844515
• LogD (pH = 7.4): 2.9880116
• Log P: 3.2976885
• Molar Refractivity: 109.7068 cm^3
• Polarizability: 43.88016 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -2.24
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6