2-(5-acetylthiophen-3-yl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide

• ChemBase ID: 470393
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: c1(scc(c1)CC(=O)N[C@@H]1CC[C@H](N)CC1)C(=O)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H20N2O2S/c1-9(17)13-6-10(8-19-13)7-14(18)16-12-4-2-11(15)3-5-12/h6,8,11-12H,2-5,7,15H2,1H3,(H,16,18)/t11-,12+
• InChIKey: GBMYSUMYSOUMBN-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-(cis-4-aminocyclohexyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.747751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2188642
• LogD (pH = 7.4): -1.7655947
• Log P: 0.80392665
• Molar Refractivity: 75.7184 cm^3
• Polarizability: 29.48325 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.02
• LOG S: -2.54
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4