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

• ChemBase ID: 451928
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C1Cc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H28N4O/c1-2-20(27)26-10-7-19-21(24-15-23-19)22(26)8-11-25(12-9-22)18-13-16-5-3-4-6-17(16)14-18/h3-6,15,18H,2,7-14H2,1H3,(H,23,24)
• InChIKey: KZFLYYIPMGAWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5177683
• LogD (pH = 7.4): 0.2950718
• Log P: 1.904006
• Molar Refractivity: 107.0672 cm^3
• Polarizability: 41.065582 Å^3
• Polar Surface Area: 52.23 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: 2.38
• LOG S: -3.89
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2