N-(3-chloro-4-fluorophenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)butanediamide

• ChemBase ID: 516589
• Molecular Formular: C18H19ClFN3O2
• Molecular Mass: 363.8137632
• Monoisotopic Mass: 363.11498276
• SMILES: C(=O)(N(Cc1ccncc1)CC)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1ccc(c(c1)Cl)F)Cc1ccncc1
• InChI: InChI=1S/C18H19ClFN3O2/c1-2-23(12-13-7-9-21-10-8-13)18(25)6-5-17(24)22-14-3-4-16(20)15(19)11-14/h3-4,7-11H,2,5-6,12H2,1H3,(H,22,24)
• InChIKey: WXKLXGISENFEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)butanediamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)succinamide
• Synonyms: N'-(3-chloro-4-fluorophenyl)-N-ethyl-N-(pyridin-4-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1769798
• LogD (pH = 7.4): 2.284964
• Log P: 2.2865837
• Molar Refractivity: 95.6554 cm^3
• Polarizability: 35.930126 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.98
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7