1-[(3-fluorophenyl)methyl]-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase ID: 453825
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNc1cnccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C20H23FN4O2/c21-17-4-1-3-15(11-17)13-25-14-16(6-7-19(25)26)20(27)24-10-9-23-18-5-2-8-22-12-18/h1-5,8,11-12,16,23H,6-7,9-10,13-14H2,(H,24,27)
• InChIKey: YGLJKGWGENCAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-6-oxo-N-[2-(3-pyridinylamino)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53153306
• LogD (pH = 7.4): 0.8026401
• Log P: 0.8080225
• Molar Refractivity: 101.5153 cm^3
• Polarizability: 38.108932 Å^3
• Polar Surface Area: 74.33 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: -0.27
• LOG S: -2.98
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7