2-[1-(cyclohexylmethyl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 343080
• Molecular Formular: C20H34N2O3
• Molecular Mass: 350.49556
• Monoisotopic Mass: 350.25694296
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(o1)COC
• InChI: InChI=1S/C20H34N2O3/c1-24-16-20-8-7-19(25-20)15-21-10-11-22(18(14-21)9-12-23)13-17-5-3-2-4-6-17/h7-8,17-18,23H,2-6,9-16H2,1H3
• InChIKey: WDCVFPORFRCSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(cyclohexylmethyl)-4-{[5-(methoxymethyl)-2-furyl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0692149
• LogD (pH = 7.4): 0.49490026
• Log P: 2.1616948
• Molar Refractivity: 101.0592 cm^3
• Polarizability: 39.55574 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -1.22
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 7