1-[4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)phenyl]ethan-1-one

• ChemBase ID: 712607
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 288.77198
• Monoisotopic Mass: 288.10294085
• SMILES: n1c(Cl)ccc(CN(Cc2ccc(C(=O)C)cc2)C)c1
• Canonical SMILES: CN(Cc1ccc(nc1)Cl)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H17ClN2O/c1-12(20)15-6-3-13(4-7-15)10-19(2)11-14-5-8-16(17)18-9-14/h3-9H,10-11H2,1-2H3
• InChIKey: DGVDCOFYGUMJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)phenyl]ethanone
• Synonyms: 1-(4-{[[(6-chloropyridin-3-yl)methyl](methyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.086916
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2772669
• LogD (pH = 7.4): 2.6527631
• Log P: 2.8033125
• Molar Refractivity: 83.3253 cm^3
• Polarizability: 31.728077 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.42
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5