N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

• ChemBase ID: 538361
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CCNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H32N2O/c1-21(2,3)20(24)22-11-10-16-7-6-12-23(15-16)19-13-17-8-4-5-9-18(17)14-19/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3,(H,22,24)
• InChIKey: AYJFYMMIJCZRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.106133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.580936
• LogD (pH = 7.4): 1.5174844
• Log P: 4.0376897
• Molar Refractivity: 100.2825 cm^3
• Polarizability: 39.09479 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -4.74
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5