1'-(furan-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 460786
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c12C3(NCCc2[nH]cn1)CCN(Cc1occc1)CC3
• Canonical SMILES: c1coc(c1)CN1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C15H20N4O/c1-2-12(20-9-1)10-19-7-4-15(5-8-19)14-13(3-6-18-15)16-11-17-14/h1-2,9,11,18H,3-8,10H2,(H,16,17)
• InChIKey: LFFWLEPHCDQIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(furan-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(furan-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2-furylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5270708
• LogD (pH = 7.4): -1.1100358
• Log P: 0.26545772
• Molar Refractivity: 77.5305 cm^3
• Polarizability: 29.843657 Å^3
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -0.33
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 2