1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(4-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 697657
• Molecular Formular: C17H20N2OS2
• Molecular Mass: 332.4835
• Monoisotopic Mass: 332.10170527
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H20N2OS2/c1-12-3-5-14(6-4-12)22-15-7-9-19(10-8-15)17(20)16-11-21-13(2)18-16/h3-6,11,15H,7-10H2,1-2H3
• InChIKey: YEVFJRASWMTAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(4-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(4-methylphenyl)sulfanyl]piperidine
• Synonyms: 4-[(4-methylphenyl)thio]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1829083
• LogD (pH = 7.4): 3.1829112
• Log P: 3.1829112
• Molar Refractivity: 93.6264 cm^3
• Polarizability: 35.591846 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -3.79
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3