2-(1-cyclopentyl-4-{[3-(furan-2-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase ID: 465236
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C(CN(Cc2cc(c3occc3)ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H30N2O2/c25-13-10-21-17-23(11-12-24(21)20-7-1-2-8-20)16-18-5-3-6-19(15-18)22-9-4-14-26-22/h3-6,9,14-15,20-21,25H,1-2,7-8,10-13,16-17H2
• InChIKey: VIIWUHHKVGVSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-4-{[3-(furan-2-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-cyclopentyl-4-{[3-(furan-2-yl)phenyl]methyl}piperazin-2-yl)ethanol
• Synonyms: 2-{1-cyclopentyl-4-[3-(2-furyl)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.043474898
• LogD (pH = 7.4): 1.4371306
• Log P: 3.2535608
• Molar Refractivity: 105.419 cm^3
• Polarizability: 42.499622 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -2.1
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6