2-[1-cyclohexyl-4-(4-cyclopentylpyrimidin-2-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 687839
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: c1(N2CC(N(CC2)C2CCCCC2)CCO)nc(C2CCCC2)ccn1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H34N4O/c26-15-11-19-16-24(13-14-25(19)18-8-2-1-3-9-18)21-22-12-10-20(23-21)17-6-4-5-7-17/h10,12,17-19,26H,1-9,11,13-16H2
• InChIKey: BKSHISLDPPKTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclohexyl-4-(4-cyclopentylpyrimidin-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-cyclohexyl-4-(4-cyclopentylpyrimidin-2-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-cyclohexyl-4-(4-cyclopentyl-2-pyrimidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7272062
• LogD (pH = 7.4): 2.4486744
• Log P: 3.712884
• Molar Refractivity: 106.1818 cm^3
• Polarizability: 40.865482 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -4.61
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5