2-[2-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 453987
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccc(SC)cc2)CC1)CC(=O)N
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C19H24N4O2S/c1-26-16-4-2-14(3-5-16)12-18(25)22-9-6-15(7-10-22)19-21-8-11-23(19)13-17(20)24/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3,(H2,20,24)
• InChIKey: QEMUIHKBNKPLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)imidazol-1-yl]acetamide
• Synonyms: 2-[2-(1-{[4-(methylthio)phenyl]acetyl}-4-piperidinyl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40504014
• LogD (pH = 7.4): 1.0225147
• Log P: 1.0486344
• Molar Refractivity: 103.7353 cm^3
• Polarizability: 39.88353 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.76
• LOG S: -2.56
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 6