6-chloro-2-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoline-4-carboxamide

• ChemBase ID: 520572
• Molecular Formular: C19H24ClN3OS
• Molecular Mass: 377.93136
• Monoisotopic Mass: 377.13286108
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H24ClN3OS/c1-13-11-17(16-12-14(20)3-4-18(16)21-13)19(24)22-15-5-7-23(8-6-15)9-10-25-2/h3-4,11-12,15H,5-10H2,1-2H3,(H,22,24)
• InChIKey: PCLDPUUDRWMVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24824221
• LogD (pH = 7.4): 1.464807
• Log P: 2.7598069
• Molar Refractivity: 105.9277 cm^3
• Polarizability: 41.99557 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -4.55
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5