1-[(3-fluorophenyl)methyl]-6-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide

• ChemBase ID: 337475
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H24FN5O2/c21-16-5-3-4-14(10-16)12-25-13-15(7-8-19(25)27)20(28)22-11-18-24-23-17-6-1-2-9-26(17)18/h3-5,10,15H,1-2,6-9,11-13H2,(H,22,28)
• InChIKey: COHKJSHXKCEISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-6-oxo-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.665316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48784345
• LogD (pH = 7.4): 0.48821932
• Log P: 0.48822623
• Molar Refractivity: 103.3337 cm^3
• Polarizability: 38.484356 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.59
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5