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

• ChemBase ID: 496198
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C(c1c(Cl)cccc1)O)CC2
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H23ClN4O2/c1-23-9-6-15-17(22-12-21-15)19(23)7-10-24(11-8-19)18(26)16(25)13-4-2-3-5-14(13)20/h2-5,12,16,25H,6-11H2,1H3,(H,21,22)
• InChIKey: JLUFSQLUUPNBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-hydroxy-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-hydroxy-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1-(2-chlorophenyl)-2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1686945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94329804
• LogD (pH = 7.4): 0.46271664
• Log P: 0.81390625
• Molar Refractivity: 100.9578 cm^3
• Polarizability: 38.855312 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.29
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2