5-butyl-1'-(pyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 715033
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cccnc1)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-2-3-10-25-11-6-17-18(23-15-22-17)20(25)7-12-24(13-8-20)19(26)16-5-4-9-21-14-16/h4-5,9,14-15H,2-3,6-8,10-13H2,1H3,(H,22,23)
• InChIKey: OBRHFVHBWURTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1'-(pyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-butyl-1'-(pyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-butyl-1'-(pyridin-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3409333
• LogD (pH = 7.4): 0.22661528
• Log P: 1.0510813
• Molar Refractivity: 102.4801 cm^3
• Polarizability: 38.916073 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: 1.03
• LOG S: -2.66
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4