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

• ChemBase ID: 478892
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)C(N)(C)C)CCC1
• Canonical SMILES: O=C(C(N)(C)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O/c1-18(2,19)17(22)20-15-8-5-9-21(12-15)16-10-13-6-3-4-7-14(13)11-16/h3-4,6-7,15-16H,5,8-12,19H2,1-2H3,(H,20,22)
• InChIKey: OJWNNUOFMBIEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methylpropanamide
• IUPAC Traditional name: 2-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methylpropanamide
• Synonyms: N~1~-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-methylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.684784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6017241
• LogD (pH = 7.4): -0.34941816
• Log P: 1.867787
• Molar Refractivity: 89.5072 cm^3
• Polarizability: 35.083588 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -2.95
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3