1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 518223
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H24N2O3/c23-15-18-4-2-1-3-17(18)14-21-9-11-22(12-10-21)20(25)13-16-5-7-19(24)8-6-16/h1-8,23-24H,9-15H2
• InChIKey: LPRKEXBXSRPNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(4-hydroxyphenyl)ethanone
• Synonyms: 4-(2-{4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}-2-oxoethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.498157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4587418
• LogD (pH = 7.4): 1.6566066
• Log P: 1.7520813
• Molar Refractivity: 98.4407 cm^3
• Polarizability: 37.872665 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -3.5
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5