4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-ethoxyphenol

• ChemBase ID: 570204
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C20H32N2O3/c1-2-25-20-13-16(7-8-19(20)24)14-21-10-11-22(17-5-3-4-6-17)18(15-21)9-12-23/h7-8,13,17-18,23-24H,2-6,9-12,14-15H2,1H3
• InChIKey: FIJDKEZRUWTUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-ethoxyphenol
• IUPAC Traditional name: 4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-ethoxyphenol
• Synonyms: 4-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.010686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85512614
• LogD (pH = 7.4): 0.6220873
• Log P: 2.0302055
• Molar Refractivity: 101.0846 cm^3
• Polarizability: 39.602768 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -1.19
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 5