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

• ChemBase ID: 516921
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C22H31N5O/c1-4-18-13-17(5-9-23-18)21(28)26-11-7-22(8-12-26)20-19(24-15-25-20)6-10-27(22)14-16(2)3/h5,9,13,15-16H,4,6-8,10-12,14H2,1-3H3,(H,24,25)
• InChIKey: FCMWHQVTBJXPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72699976
• LogD (pH = 7.4): 0.85146165
• Log P: 1.8033915
• Molar Refractivity: 111.5691 cm^3
• Polarizability: 42.521015 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: 1.75
• LOG S: -3.48
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4