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

• ChemBase ID: 328381
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)Cl)nc[nH]2
• InChI: InChI=1S/C20H23ClN4O2/c1-2-17(26)25-9-6-16-18(23-13-22-16)20(25)7-10-24(11-8-20)19(27)14-4-3-5-15(21)12-14/h3-5,12-13H,2,6-11H2,1H3,(H,22,23)
• InChIKey: GCNQKCNQCQECGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0217745
• LogD (pH = 7.4): 1.4642352
• Log P: 1.4763296
• Molar Refractivity: 104.4663 cm^3
• Polarizability: 39.631897 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: 1.48
• LOG S: -3.28
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2