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

• ChemBase ID: 824640
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H32N6O/c1-2-3-4-19-23-13-17(26-19)14-27-11-8-22(9-12-27)20-18(24-15-25-20)7-10-28(22)21(29)16-5-6-16/h13,15-16H,2-12,14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: BFCKVFMPRUDHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65937513
• LogD (pH = 7.4): 1.0290713
• Log P: 1.2706894
• Molar Refractivity: 112.8069 cm^3
• Polarizability: 43.482246 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.42
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 6