1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase ID: 724368
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1ccc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O2/c1-16-2-4-17(5-3-16)14-20(28)26-12-9-23(10-13-26)21-19(24-15-25-21)8-11-27(23)22(29)18-6-7-18/h2-5,15,18H,6-14H2,1H3,(H,24,25)
• InChIKey: KUOGXLUZPLHWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9905784
• LogD (pH = 7.4): 1.4330378
• Log P: 1.445132
• Molar Refractivity: 111.5264 cm^3
• Polarizability: 42.667873 Å^3
• Polar Surface Area: 69.3 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: 1.98
• LOG S: -3.75
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3