4-(piperidin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide

• ChemBase ID: 519714
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n12c(nnc1cccc2)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C19H21N5O/c25-19(21-13-18-23-22-17-5-1-2-11-24(17)18)15-8-6-14(7-9-15)16-4-3-10-20-12-16/h1-2,5-9,11,16,20H,3-4,10,12-13H2,(H,21,25)
• InChIKey: VQESDJPSWBALFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• IUPAC Traditional name: 4-(piperidin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• Synonyms: 4-piperidin-3-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.36441
• LogD (pH = 7.4): -1.652735
• Log P: 0.85407233
• Molar Refractivity: 99.4113 cm^3
• Polarizability: 36.596535 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.4
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 4