6-chloro-2-{[4-(thian-4-yl)piperazin-1-yl]methyl}quinoline

• ChemBase ID: 665787
• Molecular Formular: C19H24ClN3S
• Molecular Mass: 361.93196
• Monoisotopic Mass: 361.13794646
• SMILES: N1(C2CCSCC2)CCN(Cc2nc3c(cc(cc3)Cl)cc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24ClN3S/c20-16-2-4-19-15(13-16)1-3-17(21-19)14-22-7-9-23(10-8-22)18-5-11-24-12-6-18/h1-4,13,18H,5-12,14H2
• InChIKey: XINDTJASPUDODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{[4-(thian-4-yl)piperazin-1-yl]methyl}quinoline
• IUPAC Traditional name: 6-chloro-2-{[4-(thian-4-yl)piperazin-1-yl]methyl}quinoline
• Synonyms: 6-chloro-2-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39121354
• LogD (pH = 7.4): 2.0782397
• Log P: 3.4575937
• Molar Refractivity: 103.3078 cm^3
• Polarizability: 41.900585 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -2.98
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3