N-benzyl-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-sulfonamide

• ChemBase ID: 842271
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: S(=O)(=O)(N1CC(c2n3c(nn2)cccc3)CCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCCC(C1)c1nnc2n1cccc2)NCc1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c24-26(25,19-13-15-7-2-1-3-8-15)22-11-6-9-16(14-22)18-21-20-17-10-4-5-12-23(17)18/h1-5,7-8,10,12,16,19H,6,9,11,13-14H2
• InChIKey: BQQLEVDFXNXXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-sulfonamide
• Synonyms: N-benzyl-3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.866173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.778541
• LogD (pH = 7.4): 0.7785899
• Log P: 0.7787237
• Molar Refractivity: 102.3218 cm^3
• Polarizability: 39.163074 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3