2-{4-[(3-chlorophenyl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol

• ChemBase ID: 521724
• Molecular Formular: C18H27ClN2O
• Molecular Mass: 322.87278
• Monoisotopic Mass: 322.18119117
• SMILES: N1(C(CN(Cc2cc(Cl)ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN2O/c19-16-5-3-4-15(12-16)13-20-9-10-21(17-6-1-2-7-17)18(14-20)8-11-22/h3-5,12,17-18,22H,1-2,6-11,13-14H2
• InChIKey: NEJMFJJXMXCEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-chlorophenyl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3-chlorophenyl)methyl]-1-cyclopentylpiperazin-2-yl}ethanol
• Synonyms: 2-[4-(3-chlorobenzyl)-1-cyclopentyl-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13881482
• LogD (pH = 7.4): 1.3514739
• Log P: 3.1501336
• Molar Refractivity: 92.6967 cm^3
• Polarizability: 36.50108 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -1.54
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5