2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-cyclohexylpiperazin-2-yl}ethan-1-ol

• ChemBase ID: 566209
• Molecular Formular: C21H31ClN2O
• Molecular Mass: 362.93664
• Monoisotopic Mass: 362.2124913
• SMILES: N1(C(CN(C/C(=C/c2ccccc2)/Cl)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C21H31ClN2O/c22-19(15-18-7-3-1-4-8-18)16-23-12-13-24(21(17-23)11-14-25)20-9-5-2-6-10-20/h1,3-4,7-8,15,20-21,25H,2,5-6,9-14,16-17H2/b19-15-
• InChIKey: JEXYGSJZTXPLIZ-CYVLTUHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-cyclohexylpiperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-cyclohexylpiperazin-2-yl}ethanol
• Synonyms: 2-{4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-cyclohexyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79312027
• LogD (pH = 7.4): 2.4902663
• Log P: 3.8373363
• Molar Refractivity: 107.5277 cm^3
• Polarizability: 41.833466 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -3.16
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6