5-butyl-1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 397019
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)CCC(c1ccc(o1)C)C)nc[nH]2
• InChI: InChI=1S/C23H36N4O/c1-4-5-12-27-14-9-20-22(25-17-24-20)23(27)10-15-26(16-11-23)13-8-18(2)21-7-6-19(3)28-21/h6-7,17-18H,4-5,8-16H2,1-3H3,(H,24,25)
• InChIKey: NOGNSTWWQMITHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-butyl-1'-[3-(5-methylfuran-2-yl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-butyl-1'-[3-(5-methyl-2-furyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8864276
• LogD (pH = 7.4): 1.1708351
• Log P: 3.1142612
• Molar Refractivity: 115.8301 cm^3
• Polarizability: 44.43182 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -4.5
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 7