N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 378405
• Molecular Formular: C31H35N3O4S
• Molecular Mass: 545.6923
• Monoisotopic Mass: 545.23482762
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)SC)Cc1ccco1
• InChI: InChI=1S/C31H35N3O4S/c1-37-29-8-4-3-6-22(29)10-12-30(36)34(21-26-7-5-17-38-26)20-24-18-23-9-11-27(39-2)19-28(23)32-31(24)33-15-13-25(35)14-16-33/h3-9,11,17-19,25,35H,10,12-16,20-21H2,1-2H3
• InChIKey: MHFPPQWPSMOSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• Synonyms: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.711984
• LogD (pH = 7.4): 4.8518066
• Log P: 4.8539267
• Molar Refractivity: 156.8081 cm^3
• Polarizability: 61.04125 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -7.08
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8