1'-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 785252
• Molecular Formular: C19H27ClN4S
• Molecular Mass: 378.96248
• Monoisotopic Mass: 378.16449556
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)Cl)nc[nH]2)C
• InChI: InChI=1S/C19H27ClN4S/c1-14(2)11-24-8-5-16-18(22-13-21-16)19(24)6-9-23(10-7-19)12-15-3-4-17(20)25-15/h3-4,13-14H,5-12H2,1-2H3,(H,21,22)
• InChIKey: GNIYCXJBKMOWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(5-chlorothiophen-2-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(5-chloro-2-thienyl)methyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3382913
• LogD (pH = 7.4): 2.6327398
• Log P: 3.515484
• Molar Refractivity: 105.0331 cm^3
• Polarizability: 40.92152 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.69
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4