2-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 425150
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: N1(C(CN(CC1)Cc1ccc(OC2CCCC2)cc1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H34N2O2/c1-17(2)23-13-12-22(16-19(23)11-14-24)15-18-7-9-21(10-8-18)25-20-5-3-4-6-20/h7-10,17,19-20,24H,3-6,11-16H2,1-2H3
• InChIKey: DMBISELTKYZNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• Synonyms: 2-{4-[4-(cyclopentyloxy)benzyl]-1-isopropyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.039519023
• LogD (pH = 7.4): 1.6955429
• Log P: 3.1618006
• Molar Refractivity: 103.5225 cm^3
• Polarizability: 40.853783 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: 4.32
• LOG S: -2.53
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6