2-{4-cyclopentyl-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 786409
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N1(C(CN(CC1)C1CCCC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C1CCCC1
• InChI: InChI=1S/C20H32N2O2/c1-2-24-20-9-7-17(8-10-20)15-21-12-13-22(16-19(21)11-14-23)18-5-3-4-6-18/h7-10,18-19,23H,2-6,11-16H2,1H3
• InChIKey: JSWLOTNLJLCIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-cyclopentyl-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-cyclopentyl-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-cyclopentyl-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51427406
• LogD (pH = 7.4): 1.0178806
• Log P: 2.7452254
• Molar Refractivity: 99.1037 cm^3
• Polarizability: 39.00929 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -1.9
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5