2-{1-cyclopentyl-4-[(5-ethylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 701438
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C18H30N2O2/c1-2-17-7-8-18(22-17)14-19-10-11-20(15-5-3-4-6-15)16(13-19)9-12-21/h7-8,15-16,21H,2-6,9-14H2,1H3
• InChIKey: JTXOSBQHZFZEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8127061
• LogD (pH = 7.4): 0.83012986
• Log P: 2.3284192
• Molar Refractivity: 89.9565 cm^3
• Polarizability: 35.109303 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: 3.58
• LOG S: -1.47
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5