5-cyclopropanecarbonyl-1'-(2-ethylpyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 828576
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H27N5O2/c1-2-17-13-16(5-9-23-17)20(28)26-11-7-22(8-12-26)19-18(24-14-25-19)6-10-27(22)21(29)15-3-4-15/h5,9,13-15H,2-4,6-8,10-12H2,1H3,(H,24,25)
• InChIKey: VQYIVMAEYFXXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(2-ethylpyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(2-ethylpyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(2-ethylisonicotinoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10110539
• LogD (pH = 7.4): 0.55355555
• Log P: 0.5657788
• Molar Refractivity: 109.4953 cm^3
• Polarizability: 41.57088 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.59
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3