N-[3-(4-{[1-(1H-indol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide

• ChemBase ID: 842789
• Molecular Formular: C24H32N4O2S
• Molecular Mass: 440.60148
• Monoisotopic Mass: 440.22459728
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NC(Cn3ccc4c3cccc4)C)CC2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NC(Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C24H32N4O2S/c1-3-31(29,30)26-22-8-6-9-23(17-22)27-15-12-21(13-16-27)25-19(2)18-28-14-11-20-7-4-5-10-24(20)28/h4-11,14,17,19,21,25-26H,3,12-13,15-16,18H2,1-2H3
• InChIKey: BOUWMBBADMXVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[1-(1H-indol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-{[1-(indol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]ethanesulfonamide
• Synonyms: N-[3-(4-{[2-(1H-indol-1-yl)-1-methylethyl]amino}-1-piperidinyl)phenyl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.592062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.087054364
• LogD (pH = 7.4): 0.457495
• Log P: 2.5781133
• Molar Refractivity: 126.6896 cm^3
• Polarizability: 50.716103 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -4.74
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 6