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

• ChemBase ID: 827240
• Molecular Formular: C21H34N6
• Molecular Mass: 370.53486
• Monoisotopic Mass: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1n(ccn1)C(C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1nccn1C(C)C)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-4-5-10-26-11-6-18-20(24-16-23-18)21(26)7-12-25(13-8-21)15-19-22-9-14-27(19)17(2)3/h9,14,16-17H,4-8,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: UPBIAEGADMSNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1'-{[1-(propan-2-yl)-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-isopropylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-butyl-1'-[(1-isopropyl-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): -1.3030684
• LogD (pH = 7.4): 1.2647158
• Log P: 1.8639135
• Molar Refractivity: 110.6538 cm^3
• Polarizability: 42.608997 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -2.86
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6