1-[3-(1H-imidazol-2-yl)benzoyl]-4-[(methylsulfanyl)methyl]piperidine

• ChemBase ID: 828806
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: C(=O)(N1CCC(CC1)CSC)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N3OS/c1-22-12-13-5-9-20(10-6-13)17(21)15-4-2-3-14(11-15)16-18-7-8-19-16/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,18,19)
• InChIKey: DXFUNEWDASUSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)benzoyl]-4-[(methylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)benzoyl]-4-[(methylsulfanyl)methyl]piperidine
• Synonyms: 1-[3-(1H-imidazol-2-yl)benzoyl]-4-[(methylthio)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9302632
• LogD (pH = 7.4): 2.5660737
• Log P: 2.5945773
• Molar Refractivity: 102.2081 cm^3
• Polarizability: 35.463078 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: 1.76
• LOG S: -3.0
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4