3-(3-methylthiophene-2-carbonyl)-1-phenylmethanesulfonylpiperidine

• ChemBase ID: 408238
• Molecular Formular: C18H21NO3S2
• Molecular Mass: 363.49424
• Monoisotopic Mass: 363.09628554
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H21NO3S2/c1-14-9-11-23-18(14)17(20)16-8-5-10-19(12-16)24(21,22)13-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3
• InChIKey: KSLJLDZCCLVQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylthiophene-2-carbonyl)-1-phenylmethanesulfonylpiperidine
• IUPAC Traditional name: 3-(3-methylthiophene-2-carbonyl)-1-phenylmethanesulfonylpiperidine
• Synonyms: [1-(benzylsulfonyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.328173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.198325
• LogD (pH = 7.4): 3.198325
• Log P: 3.198325
• Molar Refractivity: 96.5728 cm^3
• Polarizability: 37.885803 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -4.04
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4