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

• ChemBase ID: 720046
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1cc2ccc(cc2[nH]c1=O)SC
• InChI: InChI=1S/C18H22N2O3S/c1-23-18(22)16-5-3-4-8-20(16)11-13-9-12-6-7-14(24-2)10-15(12)19-17(13)21/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H,19,21)
• InChIKey: KOMBVJOEJCTAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6850506
• LogD (pH = 7.4): 2.6823573
• Log P: 2.7350852
• Molar Refractivity: 98.6377 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: 3.01
• LOG S: -4.3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5