3-(1,3-benzoxazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}piperidine-1-carboxamide

• ChemBase ID: 727575
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: Cc1nn2c(n1)c(ccc2)NC(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H20N6O2/c1-13-21-18-16(8-5-11-26(18)24-13)23-20(27)25-10-4-6-14(12-25)19-22-15-7-2-3-9-17(15)28-19/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,23,27)
• InChIKey: SMVDVSXDFYQTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}piperidine-1-carboxamide
• Synonyms: 3-(1,3-benzoxazol-2-yl)-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.11413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3789828
• LogD (pH = 7.4): 3.3790452
• Log P: 3.379128
• Molar Refractivity: 115.4572 cm^3
• Polarizability: 39.9076 Å^3
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -4.57
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 2