1-{4-[3-({[2-(3-chlorophenyl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 826814
• Molecular Formular: C25H29ClN4OS
• Molecular Mass: 469.04196
• Monoisotopic Mass: 468.17506025
• SMILES: c1(nc2c(cc1CNCCc1cc(Cl)ccc1)ccc(c2)SC)N1CCN(C(=O)C)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCCc1cccc(c1)Cl)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H29ClN4OS/c1-18(31)29-10-12-30(13-11-29)25-21(15-20-6-7-23(32-2)16-24(20)28-25)17-27-9-8-19-4-3-5-22(26)14-19/h3-7,14-16,27H,8-13,17H2,1-2H3
• InChIKey: OAHKHHMYCKVHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[2-(3-chlorophenyl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[2-(3-chlorophenyl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}ethanone
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-7-(methylthio)-3-quinolinyl]methyl}-2-(3-chlorophenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.587291
• LogD (pH = 7.4): 2.8918357
• Log P: 4.7111607
• Molar Refractivity: 135.222 cm^3
• Polarizability: 52.926167 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -5.64
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6