2-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 436096
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)scc2c1CCCC2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c20-16(24)11-22-9-7-21-18(22)13-5-3-8-23(10-13)19(25)17-15-6-2-1-4-14(15)12-26-17/h7,9,12-13H,1-6,8,10-11H2,(H2,20,24)
• InChIKey: UNZHVGNXGCKKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.528556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3318143
• LogD (pH = 7.4): 1.9366685
• Log P: 1.9612949
• Molar Refractivity: 101.1431 cm^3
• Polarizability: 38.121548 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -3.04
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4