2-ethoxy-4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 419214
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C24H34N2O3/c1-2-29-24-17-21(10-11-23(24)28)18-25-14-15-26(22(19-25)12-16-27)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22,27-28H,2,6,9,12-16,18-19H2,1H3
• InChIKey: DATHGOZEUOUFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47197992
• LogD (pH = 7.4): 2.1544204
• Log P: 3.290655
• Molar Refractivity: 118.64 cm^3
• Polarizability: 46.17939 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.18
• LOG S: -2.33
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 8