2-(4-{[2-(furan-2-yl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase ID: 517867
• Molecular Formular: C25H37N3O2
• Molecular Mass: 411.58018
• Monoisotopic Mass: 411.28857744
• SMILES: N1(C(CN(Cc2c(c3occc3)cccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C25H37N3O2/c1-20(2)27-12-9-22(10-13-27)28-15-14-26(19-23(28)11-16-29)18-21-6-3-4-7-24(21)25-8-5-17-30-25/h3-8,17,20,22-23,29H,9-16,18-19H2,1-2H3
• InChIKey: KYEAKSSMVVWSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(furan-2-yl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-(furan-2-yl)phenyl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• Synonyms: 2-[4-[2-(2-furyl)benzyl]-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): -3.328543
• LogD (pH = 7.4): -0.3168719
• Log P: 2.699048
• Molar Refractivity: 123.6243 cm^3
• Polarizability: 49.559944 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -1.81
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6