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

• ChemBase ID: 497556
• Molecular Formular: C15H17ClN4O2S
• Molecular Mass: 352.83908
• Monoisotopic Mass: 352.07607448
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2sc(cc2)Cl)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C15H17ClN4O2S/c16-12-4-3-11(23-12)15(22)20-6-1-2-10(8-20)14-18-5-7-19(14)9-13(17)21/h3-5,7,10H,1-2,6,8-9H2,(H2,17,21)
• InChIKey: KEKDUBAKAZBKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.237138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6496008
• LogD (pH = 7.4): 1.254455
• Log P: 1.2790813
• Molar Refractivity: 87.6256 cm^3
• Polarizability: 33.660732 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 0.48
• LOG S: -2.18