2-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 854439
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(CC1)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)cccc3)ccs2)N1CCCCC1
• InChI: InChI=1S/C21H24N4OS/c26-20(24-9-4-1-5-10-24)19-18(25-12-13-27-21(25)22-19)15-23-11-8-16-6-2-3-7-17(16)14-23/h2-3,6-7,12-13H,1,4-5,8-11,14-15H2
• InChIKey: AMWSCKNADRYUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.695832
• LogD (pH = 7.4): 2.8681881
• Log P: 2.9532192
• Molar Refractivity: 120.4966 cm^3
• Polarizability: 40.966846 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -3.77
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3