5-butyl-1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 344494
• Molecular Formular: C21H34N6
• Molecular Mass: 370.53486
• Monoisotopic Mass: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1nccn1CCC)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-3-5-11-27-12-6-18-20(24-17-23-18)21(27)7-13-25(14-8-21)16-19-22-9-15-26(19)10-4-2/h9,15,17H,3-8,10-14,16H2,1-2H3,(H,23,24)
• InChIKey: RXTAKCZMUWVHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1936157
• LogD (pH = 7.4): 1.3741599
• Log P: 1.9698609
• Molar Refractivity: 110.759 cm^3
• Polarizability: 42.609207 Å^3
• Polar Surface Area: 52.98 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: 2.48
• LOG S: -3.01
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7