N-{4-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}acetamide

• ChemBase ID: 710743
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H27N3O2/c1-17(26)22-21-8-6-18(7-9-21)14-23-10-12-24(13-11-23)15-19-4-2-3-5-20(19)16-25/h2-9,25H,10-16H2,1H3,(H,22,26)
• InChIKey: AYTZNMXGOMHLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}acetamide
• Synonyms: N-[4-({4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5904154
• LogD (pH = 7.4): 1.1812582
• Log P: 1.9565959
• Molar Refractivity: 106.9423 cm^3
• Polarizability: 40.634586 Å^3
• Polar Surface Area: 55.81 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: 2.1
• LOG S: -3.57
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6