5-[4-(thian-4-yl)piperazine-1-carbonyl]quinoxaline

• ChemBase ID: 697778
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H22N4OS/c23-18(15-2-1-3-16-17(15)20-7-6-19-16)22-10-8-21(9-11-22)14-4-12-24-13-5-14/h1-3,6-7,14H,4-5,8-13H2
• InChIKey: RAHGYWVFOHIERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(thian-4-yl)piperazine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[4-(thian-4-yl)piperazine-1-carbonyl]quinoxaline
• Synonyms: 5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9999158
• LogD (pH = 7.4): 0.7354178
• Log P: 1.2968506
• Molar Refractivity: 96.8254 cm^3
• Polarizability: 38.602528 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.24
• LOG S: -2.8
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2