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

• ChemBase ID: 691488
• Molecular Formular: C12H18N2OS2
• Molecular Mass: 270.41412
• Monoisotopic Mass: 270.08605521
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C12H18N2OS2/c1-9-13-11(8-17-9)12(15)14-5-3-4-10(6-14)7-16-2/h8,10H,3-7H2,1-2H3
• InChIKey: CZOSGUMPLIHQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8975388
• LogD (pH = 7.4): 1.8975418
• Log P: 1.8975418
• Molar Refractivity: 73.33 cm^3
• Polarizability: 27.956322 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: 0.67
• LOG S: -1.75
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3