5-cyclobutanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 611582
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C23H31N5O/c1-2-17-6-7-19(24-14-17)15-27-12-9-23(10-13-27)21-20(25-16-26-21)8-11-28(23)22(29)18-4-3-5-18/h6-7,14,16,18H,2-5,8-13,15H2,1H3,(H,25,26)
• InChIKey: KUUVJFFAYANTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.011793493
• LogD (pH = 7.4): 1.6663677
• Log P: 1.8613077
• Molar Refractivity: 113.6688 cm^3
• Polarizability: 43.924873 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.0
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4