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

• ChemBase ID: 853465
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: S(=O)(=O)(CCN1CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-25(23,24)13-12-21-10-8-17(9-11-21)20-19(22)14-16-7-6-15-4-2-3-5-18(15)16/h2-5,16-17H,6-14H2,1H3,(H,20,22)
• InChIKey: DMBYUDGJJZCWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(2-methanesulfonylethyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(2-methanesulfonylethyl)piperidin-4-yl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-{1-[2-(methylsulfonyl)ethyl]-4-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.548585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59471494
• LogD (pH = 7.4): 0.45472416
• Log P: 0.5155095
• Molar Refractivity: 99.9916 cm^3
• Polarizability: 39.64343 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.03
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6