2-(3-methoxyphenyl)-3-[(4-methoxypiperidin-1-yl)methyl]-7-(methylsulfanyl)quinoline

• ChemBase ID: 517669
• Molecular Formular: C24H28N2O2S
• Molecular Mass: 408.55632
• Monoisotopic Mass: 408.18714915
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN1CCC(CC1)OC)c1cc(OC)ccc1
• Canonical SMILES: COC1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)SC
• InChI: InChI=1S/C24H28N2O2S/c1-27-20-9-11-26(12-10-20)16-19-13-17-7-8-22(29-3)15-23(17)25-24(19)18-5-4-6-21(14-18)28-2/h4-8,13-15,20H,9-12,16H2,1-3H3
• InChIKey: LJISXLOCGQPLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-3-[(4-methoxypiperidin-1-yl)methyl]-7-(methylsulfanyl)quinoline
• IUPAC Traditional name: 2-(3-methoxyphenyl)-3-[(4-methoxypiperidin-1-yl)methyl]-7-(methylsulfanyl)quinoline
• Synonyms: 2-(3-methoxyphenyl)-3-[(4-methoxy-1-piperidinyl)methyl]-7-(methylthio)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2569821
• LogD (pH = 7.4): 2.759489
• Log P: 4.537105
• Molar Refractivity: 120.9838 cm^3
• Polarizability: 49.782867 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -4.48
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6