2-[4-(3-chloropyridin-2-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 577504
• Molecular Formular: C18H21ClFN3O
• Molecular Mass: 349.8302432
• Monoisotopic Mass: 349.13571821
• SMILES: N1(c2ncccc2Cl)CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1ncccc1Cl
• InChI: InChI=1S/C18H21ClFN3O/c19-16-5-3-8-21-18(16)23-10-9-22(15(13-23)7-11-24)12-14-4-1-2-6-17(14)20/h1-6,8,15,24H,7,9-13H2
• InChIKey: MZFQBMOZJPNLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-chloropyridin-2-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-chloropyridin-2-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(3-chloro-2-pyridinyl)-1-(2-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2523592
• LogD (pH = 7.4): 3.1647213
• Log P: 3.206039
• Molar Refractivity: 95.155 cm^3
• Polarizability: 36.027435 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.36
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5