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

• ChemBase ID: 713002
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)C)CC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H30N2O2/c1-15(24)23-10-6-9-19(14-23)20(25)22-21(2,3)13-16-11-17-7-4-5-8-18(17)12-16/h4-5,7-8,16,19H,6,9-14H2,1-3H3,(H,22,25)
• InChIKey: GOOUTKJVDFXAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5543842
• LogD (pH = 7.4): 2.5543847
• Log P: 2.5543847
• Molar Refractivity: 100.0193 cm^3
• Polarizability: 38.75545 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: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -4.16
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4