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

• ChemBase ID: 854793
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n2c(nn1)cccc2)NC(=O)c1cc(CN2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1nnc2n1cccc2
• InChI: InChI=1S/C20H23N5O/c1-15-6-5-10-24(13-15)14-16-7-4-8-17(12-16)19(26)21-20-23-22-18-9-2-3-11-25(18)20/h2-4,7-9,11-12,15H,5-6,10,13-14H2,1H3,(H,21,23,26)
• InChIKey: HUKDJDYHTQZUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.924214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19097231
• LogD (pH = 7.4): 1.5490628
• Log P: 2.7319684
• Molar Refractivity: 106.3157 cm^3
• Polarizability: 38.701523 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.44
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4