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

• ChemBase ID: 451508
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-3-10-25-11-7-16-18(22-14-21-16)20(25)8-12-24(13-9-20)19(26)17-6-4-5-15(2)23-17/h4-6,14H,3,7-13H2,1-2H3,(H,21,22)
• InChIKey: SSYSAUYHVJJAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(6-methylpyridine-2-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(6-methylpyridine-2-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(6-methylpyridin-2-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0827811
• LogD (pH = 7.4): 0.456802
• Log P: 1.123733
• Molar Refractivity: 102.0986 cm^3
• Polarizability: 38.84495 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.85
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3