5-({5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 758601
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)[nH]c1)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-2-3-9-25-10-6-16-18(23-14-22-16)20(25)7-11-24(12-8-20)19(27)15-4-5-17(26)21-13-15/h4-5,13-14H,2-3,6-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: VAYMPHGGGURGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-({5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• Synonyms: 5-[(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3751855
• LogD (pH = 7.4): -0.8074962
• Log P: 0.08984073
• Molar Refractivity: 105.3673 cm^3
• Polarizability: 39.65131 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.45
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4