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

• ChemBase ID: 819704
• Molecular Formular: C27H32N4OS
• Molecular Mass: 460.63418
• Monoisotopic Mass: 460.22968266
• SMILES: c1(nc2c(cc1CNC1c3c(CCC1)cccc3)ccc(c2)SC)N1CCN(C(=O)C)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNC1CCCc2c1cccc2)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H32N4OS/c1-19(32)30-12-14-31(15-13-30)27-22(16-21-10-11-23(33-2)17-26(21)29-27)18-28-25-9-5-7-20-6-3-4-8-24(20)25/h3-4,6,8,10-11,16-17,25,28H,5,7,9,12-15,18H2,1-2H3
• InChIKey: OOQRGSNXMCBONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8385819
• LogD (pH = 7.4): 3.406035
• Log P: 4.8072476
• Molar Refractivity: 137.844 cm^3
• Polarizability: 54.05168 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.96
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4