6-methyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 547423
• Molecular Formular: C20H27N3S
• Molecular Mass: 341.51348
• Monoisotopic Mass: 341.19256888
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1CN1CCC(CC1)N1CCSCC1)cccn2
• InChI: InChI=1S/C20H27N3S/c1-16-4-5-20-18(3-2-8-21-20)19(16)15-22-9-6-17(7-10-22)23-11-13-24-14-12-23/h2-5,8,17H,6-7,9-15H2,1H3
• InChIKey: NOXJORIMXASUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 6-methyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline
• Synonyms: 6-methyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2080686
• LogD (pH = 7.4): 0.40669414
• Log P: 2.9736836
• Molar Refractivity: 104.3744 cm^3
• Polarizability: 41.864765 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: 3.01
• LOG S: -3.25
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3