N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]morpholine-4-sulfonamide

• ChemBase ID: 563869
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1CCOCC1)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=S(=O)(N1CCOCC1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O3S/c22-25(23,21-8-10-24-11-9-21)19-17-6-3-7-20(14-17)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-5,17-19H,3,6-14H2
• InChIKey: WZPVTBPYYBBGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]morpholine-4-sulfonamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]morpholine-4-sulfonamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-morpholinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.657269
• LogD (pH = 7.4): 0.11392684
• Log P: 1.0582228
• Molar Refractivity: 98.1839 cm^3
• Polarizability: 39.149338 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -1.68
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2