N-(4-methoxy-2-methylphenyl)-3-[1-(thiophene-3-sulfonyl)piperidin-3-yl]propanamide

• ChemBase ID: 592569
• Molecular Formular: C20H26N2O4S2
• Molecular Mass: 422.56144
• Monoisotopic Mass: 422.13339932
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1ccsc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C20H26N2O4S2/c1-15-12-17(26-2)6-7-19(15)21-20(23)8-5-16-4-3-10-22(13-16)28(24,25)18-9-11-27-14-18/h6-7,9,11-12,14,16H,3-5,8,10,13H2,1-2H3,(H,21,23)
• InChIKey: MUXLCTDYXZBRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-[1-(thiophene-3-sulfonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-[1-(thiophene-3-sulfonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-[1-(3-thienylsulfonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3813572
• LogD (pH = 7.4): 3.3813572
• Log P: 3.3813572
• Molar Refractivity: 112.3778 cm^3
• Polarizability: 43.39464 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -5.0
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5