N-butyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 722153
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: C(C(=O)N(C(C)C)CCCC)C1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C(C)C
• InChI: InChI=1S/C18H29N3O2S/c1-4-5-9-21(14(2)3)17(22)12-16-18(23)19-8-10-20(16)13-15-7-6-11-24-15/h6-7,11,14,16H,4-5,8-10,12-13H2,1-3H3,(H,19,23)
• InChIKey: CUMRANLACWCZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-butyl-N-isopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-butyl-N-isopropyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.511 cm^3
• Polarizability: 37.983017 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.333592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2663393
• LogD (pH = 7.4): 2.174118
• Log P: 2.2153597

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.95