2-methoxy-1-{1'-[2-(thiophen-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 698072
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1cscc1)nc[nH]2
• InChI: InChI=1S/C19H24N4O3S/c1-26-11-17(25)23-6-2-15-18(21-13-20-15)19(23)4-7-22(8-5-19)16(24)10-14-3-9-27-12-14/h3,9,12-13H,2,4-8,10-11H2,1H3,(H,20,21)
• InChIKey: FCWIGVJFJFIDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69630456
• LogD (pH = 7.4): -0.25385877
• Log P: -0.2417652
• Molar Refractivity: 102.6452 cm^3
• Polarizability: 39.197815 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.66
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4