N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 710884
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: C(C(=O)N(C1CC1)Cc1nccs1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(C1CC1)Cc1nccs1)C
• InChI: InChI=1S/C18H28N4O2S/c1-13(2)5-8-21-9-6-20-18(24)15(21)11-17(23)22(14-3-4-14)12-16-19-7-10-25-16/h7,10,13-15H,3-6,8-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: FHSIBNYLRVYQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-cyclopropyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6981059
• LogD (pH = 7.4): 0.7972656
• Log P: 1.0136381
• Molar Refractivity: 97.7489 cm^3
• Polarizability: 38.24277 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.66
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8