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

• ChemBase ID: 536283
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c20-17(24)11-23-10-7-21-18(23)13-5-8-22(9-6-13)19(25)15-12-26-16-4-2-1-3-14(15)16/h7,10,12-13H,1-6,8-9,11H2,(H2,20,24)
• InChIKey: DJAHIQXHQARXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.539043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1617931
• LogD (pH = 7.4): 1.7792678
• Log P: 1.8053875
• Molar Refractivity: 101.4511 cm^3
• Polarizability: 38.1198 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: 1.07
• LOG S: -2.83
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4