N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide

• ChemBase ID: 591868
• Molecular Formular: C27H30N4O2S
• Molecular Mass: 474.6177
• Monoisotopic Mass: 474.20894722
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCc2c[nH]c3c2cccc3)cc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ccc(cc1)N1CCC(CC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O2S/c32-34(33,25-6-2-1-3-7-25)30-23-10-12-24(13-11-23)31-18-15-22(16-19-31)28-17-14-21-20-29-27-9-5-4-8-26(21)27/h1-13,20,22,28-30H,14-19H2
• InChIKey: FQDNBWYXHPPGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• Synonyms: N-[4-(4-{[2-(1H-indol-3-yl)ethyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.354295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1365799
• LogD (pH = 7.4): 2.3121972
• Log P: 3.2086618
• Molar Refractivity: 137.9293 cm^3
• Polarizability: 54.76288 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.18
• LOG S: -5.59
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7