1-[1'-(1,3-benzothiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 358518
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc3c(s1)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nc3c(s1)cccc3)nc[nH]2
• InChI: InChI=1S/C20H23N5OS/c1-2-17(26)25-10-7-15-18(22-13-21-15)20(25)8-11-24(12-9-20)19-23-14-5-3-4-6-16(14)27-19/h3-6,13H,2,7-12H2,1H3,(H,21,22)
• InChIKey: PQUJORWLMYKSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(1,3-benzothiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(1,3-benzothiazol-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-(1,3-benzothiazol-2-yl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0517907
• LogD (pH = 7.4): 2.494712
• Log P: 2.5068123
• Molar Refractivity: 105.7623 cm^3
• Polarizability: 41.31846 Å^3
• Polar Surface Area: 65.12 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: 2.2
• LOG S: -3.85
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2