N-(4-chloro-2-fluorophenyl)-2-{[3-(pyridin-3-yl)propyl]amino}acetamide

• ChemBase ID: 481857
• Molecular Formular: C16H17ClFN3O
• Molecular Mass: 321.7770832
• Monoisotopic Mass: 321.10441808
• SMILES: N(c1c(cc(cc1)Cl)F)C(=O)CNCCCc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CNCCCc1cccnc1
• InChI: InChI=1S/C16H17ClFN3O/c17-13-5-6-15(14(18)9-13)21-16(22)11-20-8-2-4-12-3-1-7-19-10-12/h1,3,5-7,9-10,20H,2,4,8,11H2,(H,21,22)
• InChIKey: NQMRAWKPMSQTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-2-{[3-(pyridin-3-yl)propyl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-2-{[3-(pyridin-3-yl)propyl]amino}acetamide
• Synonyms: N-(4-chloro-2-fluorophenyl)-2-[(3-pyridin-3-ylpropyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.553582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42346367
• LogD (pH = 7.4): 1.4530413
• Log P: 2.706184
• Molar Refractivity: 85.8882 cm^3
• Polarizability: 32.429394 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -2.1
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7