N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 339934
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(NCC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-24(22,23)18-11-17(21)19-15-7-4-8-20(12-15)16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,15-16,18H,4,7-12H2,1H3,(H,19,21)
• InChIKey: DPZWZXQFAAFHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8653035
• LogD (pH = 7.4): -1.169474
• Log P: -0.033204924
• Molar Refractivity: 93.3448 cm^3
• Polarizability: 37.036 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.47
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4