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

• ChemBase ID: 332995
• Molecular Formular: C22H36N2O3
• Molecular Mass: 376.53284
• Monoisotopic Mass: 376.27259302
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C22H36N2O3/c25-13-10-21-18-23(11-12-24(21)17-19-4-2-1-3-5-19)16-20-6-8-22(9-7-20)27-15-14-26/h6-9,19,21,25-26H,1-5,10-18H2
• InChIKey: WAYQOFFVIPWJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-{1-(cyclohexylmethyl)-4-[4-(2-hydroxyethoxy)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9108856
• LogD (pH = 7.4): 0.42371708
• Log P: 2.457897
• Molar Refractivity: 109.9792 cm^3
• Polarizability: 43.3026 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.69
• LOG S: -1.26
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 9