2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 504013
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)CSC)CC1)CC(=O)N
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H22N4O3S/c1-25-11-13-2-3-14(24-13)17(23)20-7-4-12(5-8-20)16-19-6-9-21(16)10-15(18)22/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H2,18,22)
• InChIKey: YPZFXIOVWWWDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• Synonyms: 2-[2-(1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinyl)-1H-imidazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50797313
• LogD (pH = 7.4): 0.10950131
• Log P: 0.13562103
• Molar Refractivity: 96.8429 cm^3
• Polarizability: 36.611492 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.79
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 6