N,N-bis(2-methylpropyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 418650
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)CC(C)C)C
• InChI: InChI=1S/C19H31N3O2S/c1-14(2)11-22(12-15(3)4)18(23)10-17-19(24)20-7-8-21(17)13-16-6-5-9-25-16/h5-6,9,14-15,17H,7-8,10-13H2,1-4H3,(H,20,24)
• InChIKey: GZJVCMYVYPKQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(2-methylpropyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N,N-bis(2-methylpropyl)-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N,N-diisobutyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6030086
• LogD (pH = 7.4): 2.559522
• Log P: 2.606684
• Molar Refractivity: 101.9584 cm^3
• Polarizability: 39.821503 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.35
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8