N-[(3-chlorophenyl)methyl]-N-propylpyridine-4-carboxamide

• ChemBase ID: 616731
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 288.77198
• Monoisotopic Mass: 288.10294085
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)c1ccncc1
• Canonical SMILES: CCCN(C(=O)c1ccncc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H17ClN2O/c1-2-10-19(12-13-4-3-5-15(17)11-13)16(20)14-6-8-18-9-7-14/h3-9,11H,2,10,12H2,1H3
• InChIKey: JDWHIMGIEPKNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N-propylpyridine-4-carboxamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-propylpyridine-4-carboxamide
• Synonyms: N-(3-chlorobenzyl)-N-propylisonicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -4.26

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2586024
• LogD (pH = 7.4): 3.2613785
• Log P: 3.261414
• Molar Refractivity: 81.4629 cm^3
• Polarizability: 31.08005 Å^3
• Polar Surface Area: 33.2 Å^2