1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 670542
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3OS/c1-22-15-6-4-13(5-7-15)11-16(21)20-10-2-3-14(12-20)17-18-8-9-19-17/h4-9,14H,2-3,10-12H2,1H3,(H,18,19)
• InChIKey: BYXNKBKNCHHUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 3-(1H-imidazol-2-yl)-1-{[4-(methylthio)phenyl]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5538039
• LogD (pH = 7.4): 2.2670984
• Log P: 2.3098252
• Molar Refractivity: 90.7778 cm^3
• Polarizability: 34.986923 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.88
• LOG S: -3.11
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4