3-(4-methoxy-2-methylbenzoyl)-1-(thiophene-2-sulfonyl)piperidine

• ChemBase ID: 695125
• Molecular Formular: C18H21NO4S2
• Molecular Mass: 379.49364
• Monoisotopic Mass: 379.09120016
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)c1sccc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C18H21NO4S2/c1-13-11-15(23-2)7-8-16(13)18(20)14-5-3-9-19(12-14)25(21,22)17-6-4-10-24-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3
• InChIKey: HECRMNFJEIYHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-2-methylbenzoyl)-1-(thiophene-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(4-methoxy-2-methylbenzoyl)-1-(thiophene-2-sulfonyl)piperidine
• Synonyms: (4-methoxy-2-methylphenyl)[1-(2-thienylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.524855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.312074
• LogD (pH = 7.4): 3.312074
• Log P: 3.312074
• Molar Refractivity: 97.8244 cm^3
• Polarizability: 38.575184 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -3.4
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3