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

• ChemBase ID: 313876
• Molecular Formular: C20H41N3O
• Molecular Mass: 339.55904
• Monoisotopic Mass: 339.32496295
• SMILES: N1(C(CN(CC1)CC(CC)CC)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)CC(CC)CC
• InChI: InChI=1S/C20H41N3O/c1-5-18(6-2)15-21-12-13-23(20(16-21)9-14-24)19-7-10-22(11-8-19)17(3)4/h17-20,24H,5-16H2,1-4H3
• InChIKey: HAMUTJJZKYTXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-ethylbutyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-ethylbutyl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-ethylbutyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.304837
• LogD (pH = 7.4): -1.6213197
• Log P: 2.4005435
• Molar Refractivity: 104.4308 cm^3
• Polarizability: 41.332367 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -0.91
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5