N-{[1-(3-phenylpropanoyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 405737
• Molecular Formular: C19H24N2O3S2
• Molecular Mass: 392.53546
• Monoisotopic Mass: 392.12283464
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCc1ccccc1
• InChI: InChI=1S/C19H24N2O3S2/c22-18(11-10-16-6-2-1-3-7-16)21-12-4-8-17(15-21)14-20-26(23,24)19-9-5-13-25-19/h1-3,5-7,9,13,17,20H,4,8,10-12,14-15H2
• InChIKey: MNTGZCQFGFMYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-phenylpropanoyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(3-phenylpropanoyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(3-phenylpropanoyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7839634
• LogD (pH = 7.4): 2.76912
• Log P: 2.784157
• Molar Refractivity: 103.1427 cm^3
• Polarizability: 40.951286 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: 2.21
• LOG S: -4.38
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6