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

• ChemBase ID: 476466
• Molecular Formular: C20H24N2O3S2
• Molecular Mass: 404.54616
• Monoisotopic Mass: 404.12283464
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C20H24N2O3S2/c23-19(20(10-11-20)17-7-2-1-3-8-17)22-12-4-6-16(15-22)14-21-27(24,25)18-9-5-13-26-18/h1-3,5,7-9,13,16,21H,4,6,10-12,14-15H2
• InChIKey: QYNQQWMXIKTEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9746695
• LogD (pH = 7.4): 2.959826
• Log P: 2.974863
• Molar Refractivity: 105.815 cm^3
• Polarizability: 42.06457 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: 4.19
• LOG S: -4.42
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5