1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 527537
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)Cc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)Cc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c1-13(23)22-7-4-15-17(20-12-19-15)18(22)5-8-21(9-6-18)16(24)11-14-3-2-10-25-14/h2-3,10,12H,4-9,11H2,1H3,(H,19,20)
• InChIKey: SUGCKAVMCVBBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38976088
• LogD (pH = 7.4): 0.052701313
• Log P: 0.064795755
• Molar Refractivity: 95.9759 cm^3
• Polarizability: 36.641563 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -2.52
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2