2-(2-{1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 366721
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2sccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1cccs1
• InChI: InChI=1S/C17H22N4O2S/c18-15(22)12-21-9-7-19-17(21)13-3-1-8-20(11-13)16(23)6-5-14-4-2-10-24-14/h2,4,7,9-10,13H,1,3,5-6,8,11-12H2,(H2,18,22)
• InChIKey: UKCNDKWTOYMJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[3-(2-thienyl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.686827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30429187
• LogD (pH = 7.4): 0.9091481
• Log P: 0.93377477
• Molar Refractivity: 92.4673 cm^3
• Polarizability: 35.528133 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.51
• LOG S: -2.16
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 6