2-[4-(cyclopropylmethyl)-1-(propan-2-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 323392
• Molecular Formular: C13H26N2O
• Molecular Mass: 226.35834
• Monoisotopic Mass: 226.20451346
• SMILES: N1(C(CN(CC2CC2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)CC1CC1
• InChI: InChI=1S/C13H26N2O/c1-11(2)15-7-6-14(9-12-3-4-12)10-13(15)5-8-16/h11-13,16H,3-10H2,1-2H3
• InChIKey: KVQSYLARZVDLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-1-(propan-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-1-isopropylpiperazin-2-yl]ethanol
• Synonyms: 2-[4-(cyclopropylmethyl)-1-isopropyl-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2628462
• LogD (pH = 7.4): -0.75337476
• Log P: 1.0208741
• Molar Refractivity: 67.9755 cm^3
• Polarizability: 26.893944 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: 0.69
• LOG S: 0.05
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4