N-[(6-chloropyridin-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase ID: 692263
• Molecular Formular: C17H19ClFN3O
• Molecular Mass: 335.8036632
• Monoisotopic Mass: 335.12006814
• SMILES: C(=O)(N(Cc1cnc(Cl)cc1)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(Cc1ccc(nc1)Cl)C)N(C)C
• InChI: InChI=1S/C17H19ClFN3O/c1-21(2)16(13-5-7-14(19)8-6-13)17(23)22(3)11-12-4-9-15(18)20-10-12/h4-10,16H,11H2,1-3H3
• InChIKey: BUPIKPNJGPWAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
• Synonyms: N-[(6-chloro-3-pyridinyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.151473
• LogD (pH = 7.4): 2.5551698
• Log P: 2.7187161
• Molar Refractivity: 90.5844 cm^3
• Polarizability: 34.402298 Å^3
• Polar Surface Area: 36.44 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: 2.53
• LOG S: -3.81
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5