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

• ChemBase ID: 686701
• Molecular Formular: C19H24N2O3S2
• Molecular Mass: 392.53546
• Monoisotopic Mass: 392.12283464
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C19H24N2O3S2/c1-15-3-2-4-17(13-15)20-19(22)6-5-16-7-10-21(11-8-16)26(23,24)18-9-12-25-14-18/h2-4,9,12-14,16H,5-8,10-11H2,1H3,(H,20,22)
• InChIKey: PGUNLLVHEBLTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4610748
• LogD (pH = 7.4): 3.4610746
• Log P: 3.4610748
• Molar Refractivity: 105.9916 cm^3
• Polarizability: 40.857353 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -5.29
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5