1-{1'-[(2-chloro-4-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 321246
• Molecular Formular: C19H22ClFN4O
• Molecular Mass: 376.8555832
• Monoisotopic Mass: 376.14661724
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H22ClFN4O/c1-13(26)25-7-4-17-18(23-12-22-17)19(25)5-8-24(9-6-19)11-14-2-3-15(21)10-16(14)20/h2-3,10,12H,4-9,11H2,1H3,(H,22,23)
• InChIKey: SOBQCLCRTOROOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2-chloro-4-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{1'-[(2-chloro-4-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-acetyl-1'-(2-chloro-4-fluorobenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3980534
• LogD (pH = 7.4): 1.3317746
• Log P: 1.5618999
• Molar Refractivity: 99.7267 cm^3
• Polarizability: 37.99492 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.99
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2