3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase ID: 363715
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1(N2CCN(C(=O)c3cc4c(nc3)CCCC4)CC2)nccs1
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H20N4OS/c22-16(14-11-13-3-1-2-4-15(13)19-12-14)20-6-8-21(9-7-20)17-18-5-10-23-17/h5,10-12H,1-4,6-9H2
• InChIKey: YFDAJGHDDCHWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC Traditional name: 3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• Synonyms: 3-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4165535
• LogD (pH = 7.4): 2.4604297
• Log P: 2.4610186
• Molar Refractivity: 91.0616 cm^3
• Polarizability: 33.91095 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.83
• LOG S: -2.3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2