6-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N-ethylpyridine-3-carboxamide

• ChemBase ID: 623890
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1ncc(C(=O)NCC)cc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1ccc(cn1)C(=O)NCC)nc[nH]2
• InChI: InChI=1S/C22H32N6O/c1-3-5-11-28-12-8-18-20(26-16-25-18)22(28)9-13-27(14-10-22)19-7-6-17(15-24-19)21(29)23-4-2/h6-7,15-16H,3-5,8-14H2,1-2H3,(H,23,29)(H,25,26)
• InChIKey: GHEHUOBDOKAWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N-ethylpyridine-3-carboxamide
• Synonyms: 6-(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.946113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.62720686
• LogD (pH = 7.4): 0.99296904
• Log P: 1.8867146
• Molar Refractivity: 117.0741 cm^3
• Polarizability: 43.738796 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.35
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6