N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}propane-2-sulfonamide

• ChemBase ID: 661079
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: S(=O)(=O)(NCC1CN(C2Cc3c(C2)cccc3)CCC1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)NCC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H28N2O2S/c1-14(2)23(21,22)19-12-15-6-5-9-20(13-15)18-10-16-7-3-4-8-17(16)11-18/h3-4,7-8,14-15,18-19H,5-6,9-13H2,1-2H3
• InChIKey: HOGORTUOVPLYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}propane-2-sulfonamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}propane-2-sulfonamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}propane-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.439818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6845332
• LogD (pH = 7.4): 0.987823
• Log P: 2.4079416
• Molar Refractivity: 94.8963 cm^3
• Polarizability: 37.646893 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.23
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4