N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]quinoxaline-5-carboxamide

• ChemBase ID: 425912
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(C(=O)NC2CN(Cc3sccc3)CCC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H20N4OS/c24-19(16-6-1-7-17-18(16)21-9-8-20-17)22-14-4-2-10-23(12-14)13-15-5-3-11-25-15/h1,3,5-9,11,14H,2,4,10,12-13H2,(H,22,24)
• InChIKey: RYFVPFLMURAHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]quinoxaline-5-carboxamide
• Synonyms: N-[1-(2-thienylmethyl)piperidin-3-yl]quinoxaline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.4949582
• Molar Refractivity: 98.1583 cm^3
• Polarizability: 38.983776 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.643559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.026488226
• LogD (pH = 7.4): 1.7907941

供应商提供(Chembridge)

• Log P: 2.89
• LOG S: -4.24
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1