3-{1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase ID: 676295
• Molecular Formular: C21H28N2O3S2
• Molecular Mass: 420.58862
• Monoisotopic Mass: 420.15413477
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H28N2O3S2/c1-3-19-8-10-21(27-19)28(25,26)23-13-11-17(12-14-23)7-9-20(24)22-18-6-4-5-16(2)15-18/h4-6,8,10,15,17H,3,7,9,11-14H2,1-2H3,(H,22,24)
• InChIKey: VSKVDGMBCRTDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-ethylthiophen-2-yl)sulfonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(5-ethylthiophen-2-ylsulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• Synonyms: 3-{1-[(5-ethyl-2-thienyl)sulfonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7175
• LogD (pH = 7.4): 4.7175
• Log P: 4.7175
• Molar Refractivity: 114.7318 cm^3
• Polarizability: 44.45974 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -6.22
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5