1-(propan-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide

• ChemBase ID: 840718
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H27N5O/c1-12(2)20-8-5-6-13(11-20)16(22)17-10-15-19-18-14-7-3-4-9-21(14)15/h12-13H,3-11H2,1-2H3,(H,17,22)
• InChIKey: VUNOSEIIWKUFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• Synonyms: 1-isopropyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0766394
• LogD (pH = 7.4): -1.9320732
• Log P: 0.3463343
• Molar Refractivity: 88.0466 cm^3
• Polarizability: 33.170025 Å^3
• Polar Surface Area: 63.05 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: 0.48
• LOG S: -1.84
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4