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

• ChemBase ID: 858475
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C20H23N3O/c21-13-17-5-1-2-6-18(17)14-22-9-11-23(12-10-22)15-19-7-3-4-8-20(19)16-24/h1-8,24H,9-12,14-16H2
• InChIKey: VZCVLQROJYNRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.602875 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.946132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3829857
• LogD (pH = 7.4): 2.0914938
• Log P: 2.5749817
• Molar Refractivity: 97.8009 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -3.07