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

• ChemBase ID: 342761
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)(C)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-14(27)26-8-5-16-18(22-13-21-16)20(26)6-9-25(10-7-20)12-15-11-17(24-23-15)19(2,3)4/h11,13H,5-10,12H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: LYRNRRFOOMFYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.58

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.338319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0053239
• LogD (pH = 7.4): 0.5295648
• Log P: 0.6658666
• Molar Refractivity: 106.4141 cm^3
• Polarizability: 40.51985 Å^3
• Polar Surface Area: 80.91 Å^2