N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide

• ChemBase ID: 482254
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n12c(C(=O)NCC3CN(Cc4occc4)CCC3)cccc2nnn1
• Canonical SMILES: O=C(c1cccc2n1nnn2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H20N6O2/c24-17(15-6-1-7-16-19-20-21-23(15)16)18-10-13-4-2-8-22(11-13)12-14-5-3-9-25-14/h1,3,5-7,9,13H,2,4,8,10-12H2,(H,18,24)
• InChIKey: YAKMPLHEEQYGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}tetrazolo[1,5-a]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6260315
• LogD (pH = 7.4): 0.1444137
• Log P: 1.1109334
• Molar Refractivity: 105.1772 cm^3
• Polarizability: 34.562294 Å^3
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.01
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 5