2-{2-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 573200
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H24N4O2S/c1-2-3-15-10-14(12-25-15)18(24)21-7-4-13(5-8-21)17-20-6-9-22(17)11-16(19)23/h6,9-10,12-13H,2-5,7-8,11H2,1H3,(H2,19,23)
• InChIKey: BBFBPYNWHLQFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(5-propyl-3-thienyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1120977
• LogD (pH = 7.4): 1.7295723
• Log P: 1.755692
• Molar Refractivity: 98.2121 cm^3
• Polarizability: 37.085392 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: 0.91
• LOG S: -2.6
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 6