1-(carbamoylmethyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 519573
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(NC(CC1Cc2c(C1)cccc2)(C)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-21(2,13-15-11-17-5-3-4-6-18(17)12-15)23-20(26)16-7-9-24(10-8-16)14-19(22)25/h3-6,15-16H,7-14H2,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: CQAPPOZAPVSSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.497053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.006717443
• LogD (pH = 7.4): 1.5711391
• Log P: 1.8426235
• Molar Refractivity: 103.8089 cm^3
• Polarizability: 40.28212 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.61
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6