1-(1H-imidazol-2-ylmethyl)-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 636639
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: n1c([nH]cc1)CN1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N3S/c1-13-3-2-4-15(11-13)20-14-5-9-19(10-6-14)12-16-17-7-8-18-16/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,17,18)
• InChIKey: DDMOXFXKEULEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[(3-methylphenyl)sulfanyl]piperidine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-[(3-methylphenyl)thio]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1878626
• LogD (pH = 7.4): 2.4507632
• Log P: 2.6133041
• Molar Refractivity: 86.302 cm^3
• Polarizability: 33.408768 Å^3
• Polar Surface Area: 31.92 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: 2.88
• LOG S: -2.74
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4