2-{1-cyclohexyl-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 586298
• Molecular Formular: C21H31FN2O
• Molecular Mass: 346.4820432
• Monoisotopic Mass: 346.24204184
• SMILES: N1(C(CN(CC1)C/C=C/c1ccc(F)cc1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(cc2)F)CCN1C1CCCCC1
• InChI: InChI=1S/C21H31FN2O/c22-19-10-8-18(9-11-19)5-4-13-23-14-15-24(21(17-23)12-16-25)20-6-2-1-3-7-20/h4-5,8-11,20-21,25H,1-3,6-7,12-17H2/b5-4+
• InChIKey: NDZOKVGGAJTEHX-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclohexyl-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclohexyl-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-cyclohexyl-4-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -3.0

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3421344
• LogD (pH = 7.4): 1.576715
• Log P: 3.7432752
• Molar Refractivity: 103.0279 cm^3
• Polarizability: 39.65051 Å^3
• Polar Surface Area: 26.71 Å^2