2-[4-(cyclohexylmethyl)-1-cyclopentylpiperazin-2-yl]ethan-1-ol

• ChemBase ID: 682549
• Molecular Formular: C18H34N2O
• Molecular Mass: 294.47536
• Monoisotopic Mass: 294.26711372
• SMILES: N1(C(CN(CC1)CC1CCCCC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)CC1CCCCC1
• InChI: InChI=1S/C18H34N2O/c21-13-10-18-15-19(14-16-6-2-1-3-7-16)11-12-20(18)17-8-4-5-9-17/h16-18,21H,1-15H2
• InChIKey: CHTBCENFLGVKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclohexylmethyl)-1-cyclopentylpiperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(cyclohexylmethyl)-1-cyclopentylpiperazin-2-yl]ethanol
• Synonyms: 2-[4-(cyclohexylmethyl)-1-cyclopentyl-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47653502
• LogD (pH = 7.4): 0.78397334
• Log P: 2.935899
• Molar Refractivity: 89.0243 cm^3
• Polarizability: 35.382824 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: 2.76
• LOG S: -1.79
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5