1'-(1-methyl-1H-imidazole-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 755028
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)n(cnc1)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cncn1C)nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-3-7-24-8-4-14-16(21-12-20-14)18(24)5-9-23(10-6-18)17(25)15-11-19-13-22(15)2/h11-13H,3-10H2,1-2H3,(H,20,21)
• InChIKey: LFXMLPZXAWXZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5059972
• LogD (pH = 7.4): -0.8653412
• Log P: -0.15060782
• Molar Refractivity: 97.765 cm^3
• Polarizability: 36.567295 Å^3
• Polar Surface Area: 70.05 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: 0.18
• LOG S: -3.16
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3