2-(1-benzothiophen-3-yl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 850183
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: c1(csc2c1cccc2)c1nc(C(=O)N2CCCCC2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)c1csc2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C18H17N3OS/c22-18(21-8-4-1-5-9-21)16-11-19-10-15(20-16)14-12-23-17-7-3-2-6-13(14)17/h2-3,6-7,10-12H,1,4-5,8-9H2
• InChIKey: BLWRIFDQNXZEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-3-yl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-(1-benzothiophen-3-yl)-6-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-(1-benzothien-3-yl)-6-(piperidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9812102
• LogD (pH = 7.4): 2.9812102
• Log P: 2.9812102
• Molar Refractivity: 90.4903 cm^3
• Polarizability: 37.00658 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -4.05
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2