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

• ChemBase ID: 692258
• Molecular Formular: C20H31FN2O
• Molecular Mass: 334.4713432
• Monoisotopic Mass: 334.24204184
• SMILES: N1(Cc2c(F)cccc2)C(CN(CC1)C1CCCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CCCCCC1
• InChI: InChI=1S/C20H31FN2O/c21-20-10-6-5-7-17(20)15-22-12-13-23(16-19(22)11-14-24)18-8-3-1-2-4-9-18/h5-7,10,18-19,24H,1-4,8-9,11-16H2
• InChIKey: VTSJRMDBFVTSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2265077
• LogD (pH = 7.4): 1.6018131
• Log P: 3.577928
• Molar Refractivity: 97.3103 cm^3
• Polarizability: 37.971027 Å^3
• Polar Surface Area: 26.71 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: 4.58
• LOG S: -2.04
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5