1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 544632
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)Cn1nc(cc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)Cn1ccc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-3-4-9-25-10-6-17-19(22-15-21-17)20(25)7-12-24(13-8-20)18(27)14-26-11-5-16(2)23-26/h5,11,15H,3-4,6-10,12-14H2,1-2H3,(H,21,22)
• InChIKey: ZPJRAVQLZJTFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-methylpyrazol-1-yl)ethanone
• Synonyms: 5-butyl-1'-[(3-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7891376
• LogD (pH = 7.4): -0.22172932
• Log P: 0.64838433
• Molar Refractivity: 116.9603 cm^3
• Polarizability: 40.445766 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.64
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5