1-cyclopentyl-6-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide

• ChemBase ID: 523308
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C(=O)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H27N5O2/c24-17-9-8-13(12-23(17)14-5-1-2-6-14)18(25)19-11-16-21-20-15-7-3-4-10-22(15)16/h13-14H,1-12H2,(H,19,25)
• InChIKey: TVDKDEWARYEKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02462992
• LogD (pH = 7.4): -0.024252197
• Log P: -0.024246965
• Molar Refractivity: 94.9179 cm^3
• Polarizability: 35.842537 Å^3
• Polar Surface Area: 80.12 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: 0.06
• LOG S: -3.08
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4