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

• ChemBase ID: 859825
• Molecular Formular: C18H22ClN5O
• Molecular Mass: 359.85318
• Monoisotopic Mass: 359.15128803
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(Cl)cnc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cncc(c1)Cl)nc[nH]2
• InChI: InChI=1S/C18H22ClN5O/c1-2-24-6-3-15-16(22-12-21-15)18(24)4-7-23(8-5-18)17(25)13-9-14(19)11-20-10-13/h9-12H,2-8H2,1H3,(H,21,22)
• InChIKey: GIABZYDQXCERCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(5-chloropyridine-3-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(5-chloropyridine-3-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(5-chloropyridin-3-yl)carbonyl]-5-ethyl-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): -1.2418723
• LogD (pH = 7.4): 0.22904362
• Log P: 0.6880349
• Molar Refractivity: 98.1599 cm^3
• Polarizability: 37.14383 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.69
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2