4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzonitrile

• ChemBase ID: 768322
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: N#Cc1ccc(CN(Cc2c(OC)cccc2)Cc2cnccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C22H21N3O/c1-26-22-7-3-2-6-21(22)17-25(16-20-5-4-12-24-14-20)15-19-10-8-18(13-23)9-11-19/h2-12,14H,15-17H2,1H3
• InChIKey: JJTFMORKDHWMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzonitrile
• IUPAC Traditional name: 4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzonitrile
• Synonyms: 4-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2581205
• LogD (pH = 7.4): 3.6746345
• Log P: 3.8443413
• Molar Refractivity: 103.8538 cm^3
• Polarizability: 40.043873 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -2.45
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 7