N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase ID: 427638
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [C@@H]1(NC(=O)C2CCN(C(=O)COC)CC2)[C@H](c2c(C1)cccc2)N
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H25N3O3/c1-24-11-16(22)21-8-6-12(7-9-21)18(23)20-15-10-13-4-2-3-5-14(13)17(15)19/h2-5,12,15,17H,6-11,19H2,1H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: GKDQEKXGXOLHSG-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9971142
• LogD (pH = 7.4): -1.5146571
• Log P: -0.18030168
• Molar Refractivity: 91.0259 cm^3
• Polarizability: 35.607666 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.34
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4