3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase ID: 829786
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(N2CCN(Cc3csc4c3cccc4)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1csc2c1cccc2
• InChI: InChI=1S/C17H18N4OS/c22-17-16(18-5-6-19-17)21-9-7-20(8-10-21)11-13-12-23-15-4-2-1-3-14(13)15/h1-6,12H,7-11H2,(H,19,22)
• InChIKey: PCUSSBNPTQJEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-1H-pyrazin-2-one
• Synonyms: 3-[4-(1-benzothien-3-ylmethyl)piperazin-1-yl]pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.464364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7439232
• LogD (pH = 7.4): 1.027893
• Log P: 1.8134863
• Molar Refractivity: 91.5363 cm^3
• Polarizability: 35.960793 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.6
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3