3-[3-(propan-2-yloxy)benzoyl]-1-(thiophene-2-sulfonyl)piperidine

• ChemBase ID: 517639
• Molecular Formular: C19H23NO4S2
• Molecular Mass: 393.52022
• Monoisotopic Mass: 393.10685022
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)c1sccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C19H23NO4S2/c1-14(2)24-17-8-3-6-15(12-17)19(21)16-7-4-10-20(13-16)26(22,23)18-9-5-11-25-18/h3,5-6,8-9,11-12,14,16H,4,7,10,13H2,1-2H3
• InChIKey: DGYVDWICAPPFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)benzoyl]-1-(thiophene-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(thiophene-2-sulfonyl)piperidine
• Synonyms: (3-isopropoxyphenyl)[1-(2-thienylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.091932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5720356
• LogD (pH = 7.4): 3.5720356
• Log P: 3.5720356
• Molar Refractivity: 101.9506 cm^3
• Polarizability: 40.48332 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.3
• LOG S: -4.21
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4