4-hydroxy-2-({3-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinoline-6-carboxamide

• ChemBase ID: 498972
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c12c(nc(cc2O)CN2CC(CSC)CCC2)ccc(c1)C(=O)N
• Canonical SMILES: CSCC1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C18H23N3O2S/c1-24-11-12-3-2-6-21(9-12)10-14-8-17(22)15-7-13(18(19)23)4-5-16(15)20-14/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H2,19,23)(H,20,22)
• InChIKey: CYBHJWBJXVIYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-({3-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-({3-[(methylsulfanyl)methyl]piperidin-1-yl}methyl)quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-({3-[(methylthio)methyl]piperidin-1-yl}methyl)quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.70117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04077574
• LogD (pH = 7.4): 1.6885365
• Log P: 2.1594398
• Molar Refractivity: 98.1822 cm^3
• Polarizability: 38.968887 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.35
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5