5-ethyl-1'-(1H-indole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 627829
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H25N5O/c1-2-26-10-7-17-19(23-14-22-17)21(26)8-11-25(12-9-21)20(27)18-13-15-5-3-4-6-16(15)24-18/h3-6,13-14,24H,2,7-12H2,1H3,(H,22,23)
• InChIKey: FGQVVUJSGCLQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-(1H-indole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-(1H-indole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-(1H-indol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6925756
• LogD (pH = 7.4): 0.80315137
• Log P: 1.3204257
• Molar Refractivity: 106.476 cm^3
• Polarizability: 41.3477 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -2.44
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2