N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoxaline-5-carboxamide

• ChemBase ID: 474450
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(C(=O)NC2CCN(CC2)CCSC)c2nccnc2ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C17H22N4OS/c1-23-12-11-21-9-5-13(6-10-21)20-17(22)14-3-2-4-15-16(14)19-8-7-18-15/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,22)
• InChIKey: WHZXKJVPYWFLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoxaline-5-carboxamide
• IUPAC Traditional name: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoxaline-5-carboxamide
• Synonyms: N-{1-[2-(methylthio)ethyl]piperidin-4-yl}quinoxaline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8007975
• LogD (pH = 7.4): -0.08285551
• Log P: 1.19257
• Molar Refractivity: 94.0025 cm^3
• Polarizability: 37.490963 Å^3
• Polar Surface Area: 58.12 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: 2.06
• LOG S: -3.37
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5