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

• ChemBase ID: 652714
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n12c(nnc1CCCNC(=O)c1cc(C3CNCCC3)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C21H25N5O/c27-21(17-7-3-6-16(14-17)18-8-4-11-22-15-18)23-12-5-10-20-25-24-19-9-1-2-13-26(19)20/h1-3,6-7,9,13-14,18,22H,4-5,8,10-12,15H2,(H,23,27)
• InChIKey: VDIIZAXDKMWBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8366297
• LogD (pH = 7.4): -1.0942862
• Log P: 1.3797463
• Molar Refractivity: 108.8657 cm^3
• Polarizability: 40.28115 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.93
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 6