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

• ChemBase ID: 357417
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-12(23)15-7-13(11-26-15)8-17(25)21-5-2-3-14(9-21)18-20-4-6-22(18)10-16(19)24/h4,6-7,11,14H,2-3,5,8-10H2,1H3,(H2,19,24)
• InChIKey: MUTTXVZAWLLOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5826292
• LogD (pH = 7.4): 0.022226958
• Log P: 0.046853617
• Molar Refractivity: 98.1151 cm^3
• Polarizability: 37.47053 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.69
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6