2-(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 443128
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H22N4O2S/c1-25-15-7-3-2-6-14(15)18(24)22-9-4-5-13(11-22)17-20-8-10-21(17)12-16(19)23/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3,(H2,19,23)
• InChIKey: WHKDXILQVXKFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[2-(methylthio)benzoyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5948958
• LogD (pH = 7.4): 1.1997501
• Log P: 1.2243764
• Molar Refractivity: 99.5299 cm^3
• Polarizability: 37.837517 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.0
• LOG S: -3.12
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5