3-butyl-1-methyl-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one

• ChemBase ID: 757401
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: N1(C(=O)Cc2cscc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Cc1cscc1
• InChI: InChI=1S/C15H22N2O2S/c1-3-4-5-13-15(19)16(2)7-8-17(13)14(18)10-12-6-9-20-11-12/h6,9,11,13H,3-5,7-8,10H2,1-2H3
• InChIKey: PUXLKYJYKJZQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methyl-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 3-butyl-1-methyl-4-[2-(thiophen-3-yl)acetyl]piperazin-2-one
• Synonyms: 3-butyl-1-methyl-4-(3-thienylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9591374
• LogD (pH = 7.4): 1.9591374
• Log P: 1.9591374
• Molar Refractivity: 80.0381 cm^3
• Polarizability: 30.941286 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -3.22
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5