5-cyclobutanecarbonyl-1'-[(5-methylthiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 447615
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(s1)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N4OS/c1-15-5-6-17(27-15)13-24-11-8-21(9-12-24)19-18(22-14-23-19)7-10-25(21)20(26)16-3-2-4-16/h5-6,14,16H,2-4,7-13H2,1H3,(H,22,23)
• InChIKey: NWTYYZDBSFOICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[(5-methylthiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[(5-methyl-2-thienyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5979635
• LogD (pH = 7.4): 1.3443941
• Log P: 2.5982604
• Molar Refractivity: 108.6519 cm^3
• Polarizability: 41.635216 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.78
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3