1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-phenylpiperidine

• ChemBase ID: 516608
• Molecular Formular: C16H18N2OS2
• Molecular Mass: 318.45692
• Monoisotopic Mass: 318.08605521
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C16H18N2OS2/c1-20-16-17-14(11-21-16)15(19)18-9-5-8-13(10-18)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3
• InChIKey: SNJBPZLSEXAZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-phenylpiperidine
• IUPAC Traditional name: 1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-phenylpiperidine
• Synonyms: 1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9774914
• LogD (pH = 7.4): 3.9774914
• Log P: 3.9774914
• Molar Refractivity: 88.707 cm^3
• Polarizability: 33.940445 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: 2.56
• LOG S: -3.71
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3