methyl 1-{[7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 704181
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C18H22N2O3S/c1-23-18(22)12-5-7-20(8-6-12)11-14-9-13-3-4-15(24-2)10-16(13)19-17(14)21/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,19,21)
• InChIKey: HHIGUBDIHFUBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{[7-(methylsulfanyl)-2-oxo-1H-quinolin-3-yl]methyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{[7-(methylthio)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}piperidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.045335133
• LogD (pH = 7.4): 1.6935825
• Log P: 2.26789
• Molar Refractivity: 99.0477 cm^3
• Polarizability: 37.331543 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.88
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5