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

• ChemBase ID: 497573
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H26N2O2/c23-12-9-19-16-21(14-18-7-4-8-20(24)13-18)10-11-22(19)15-17-5-2-1-3-6-17/h1-8,13,19,23-24H,9-12,14-16H2
• InChIKey: DDVJGPRBBWNSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16917725
• LogD (pH = 7.4): 1.593339
• Log P: 2.3800707
• Molar Refractivity: 98.0722 cm^3
• Polarizability: 38.21891 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -0.89
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6