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

• ChemBase ID: 627723
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(sc2)C(=O)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-12(23)15-8-13(11-26-15)9-17(25)21-5-2-14(3-6-21)18-20-4-7-22(18)10-16(19)24/h4,7-8,11,14H,2-3,5-6,9-10H2,1H3,(H2,19,24)
• InChIKey: HGIDSKMGRXWIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7526481
• LogD (pH = 7.4): -0.13517359
• Log P: -0.10905384
• Molar Refractivity: 98.2691 cm^3
• Polarizability: 37.47062 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: -0.69
• LOG S: -2.65
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6