3,7-dimethyl-2-[4-(thian-4-yl)piperazin-1-yl]quinoline

• ChemBase ID: 352794
• Molecular Formular: C20H27N3S
• Molecular Mass: 341.51348
• Monoisotopic Mass: 341.19256888
• SMILES: c1(nc2c(cc1C)ccc(c2)C)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cc2ccc(cc2nc1N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C20H27N3S/c1-15-3-4-17-14-16(2)20(21-19(17)13-15)23-9-7-22(8-10-23)18-5-11-24-12-6-18/h3-4,13-14,18H,5-12H2,1-2H3
• InChIKey: IARNTPGDGZSFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-2-[4-(thian-4-yl)piperazin-1-yl]quinoline
• IUPAC Traditional name: 3,7-dimethyl-2-[4-(thian-4-yl)piperazin-1-yl]quinoline
• Synonyms: 3,7-dimethyl-2-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3956658
• LogD (pH = 7.4): 3.3993561
• Log P: 4.5600243
• Molar Refractivity: 105.307 cm^3
• Polarizability: 41.37371 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.38
• LOG S: -3.57
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2