1'-(1-benzofuran-3-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 694279
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)coc2c1cccc2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1coc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H26N4O2/c1-2-10-26-11-7-18-20(24-15-23-18)22(26)8-12-25(13-9-22)21(27)17-14-28-19-6-4-3-5-16(17)19/h3-6,14-15H,2,7-13H2,1H3,(H,23,24)
• InChIKey: AXDPVWKYUUQWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1-benzofuran-3-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(1-benzofuran-3-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(1-benzofuran-3-ylcarbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2072757
• LogD (pH = 7.4): 1.3294687
• Log P: 1.9833084
• Molar Refractivity: 108.8771 cm^3
• Polarizability: 42.356697 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.77
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3