3-{[(3,4-dichlorophenyl)methyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase ID: 765285
• Molecular Formular: C15H15Cl2N3O
• Molecular Mass: 324.2051
• Monoisotopic Mass: 323.05921748
• SMILES: C(=O)(Nc1cnccc1)CCNCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cccnc1)CCNCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O/c16-13-4-3-11(8-14(13)17)9-19-7-5-15(21)20-12-2-1-6-18-10-12/h1-4,6,8,10,19H,5,7,9H2,(H,20,21)
• InChIKey: ZCXZWOVSMLSKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dichlorophenyl)methyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-{[(3,4-dichlorophenyl)methyl]amino}-N-(pyridin-3-yl)propanamide
• Synonyms: 3-[(3,4-dichlorobenzyl)amino]-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32566527
• LogD (pH = 7.4): 1.2619286
• Log P: 2.6713095
• Molar Refractivity: 85.82 cm^3
• Polarizability: 32.891006 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -4.51
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6