2-{1-cyclopentyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 476738
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: N1(C(CN(Cc2cc(c(cc2C)OC)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H34N2O2/c1-16-13-21(25-3)17(2)12-18(16)14-22-9-10-23(19-6-4-5-7-19)20(15-22)8-11-24/h12-13,19-20,24H,4-11,14-15H2,1-3H3
• InChIKey: IYEWVCZQNZHFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclopentyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclopentyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-cyclopentyl-4-(4-methoxy-2,5-dimethylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08554057
• LogD (pH = 7.4): 1.5110394
• Log P: 3.4152603
• Molar Refractivity: 104.4375 cm^3
• Polarizability: 40.69759 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -2.35
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5