1-(3-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 556081
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H34N2O2/c1-18(26)21-9-5-8-20(14-21)15-23-11-12-24(22(17-23)10-13-25)16-19-6-3-2-4-7-19/h5,8-9,14,19,22,25H,2-4,6-7,10-13,15-17H2,1H3
• InChIKey: MKEKGRWOAAJYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14073497
• LogD (pH = 7.4): 1.5733728
• Log P: 2.8633177
• Molar Refractivity: 107.6265 cm^3
• Polarizability: 42.069862 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.684591

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -1.5
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7