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

• ChemBase ID: 647171
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H22N4O2S/c1-25-15-5-3-2-4-14(15)18(24)21-9-6-13(7-10-21)17-20-8-11-22(17)12-16(19)23/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H2,19,23)
• InChIKey: DQTYYEVRASZNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.559846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42487472
• LogD (pH = 7.4): 1.0423493
• Log P: 1.068469
• Molar Refractivity: 99.6839 cm^3
• Polarizability: 37.83761 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: -0.05
• LOG S: -3.08
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 5