1-methyl-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 681490
• Molecular Formular: C12H17NOS
• Molecular Mass: 223.33448
• Monoisotopic Mass: 223.10308517
• SMILES: c1(C(=O)C2CN(CCC2)C)c(ccs1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C12H17NOS/c1-9-5-7-15-12(9)11(14)10-4-3-6-13(2)8-10/h5,7,10H,3-4,6,8H2,1-2H3
• InChIKey: XILZGSNNDZITAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-methyl-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: (1-methyl-3-piperidinyl)(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 63.9642 cm^3
• Polarizability: 24.491446 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.587132
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43864745
• LogD (pH = 7.4): 2.1378367
• Log P: 2.5997293

供应商提供(Chembridge)

• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -1.51