ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase ID: 502638
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2)CCc1ccccc1
• InChI: InChI=1S/C25H36N2O3/c1-2-30-24(29)25(12-10-20-6-4-3-5-7-20)13-16-26(17-14-25)23(28)11-15-27-19-21-8-9-22(27)18-21/h3-7,21-22H,2,8-19H2,1H3/t21-,22-/m1/s1
• InChIKey: JLSDVRIENWKWKQ-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.080771
• LogD (pH = 7.4): 1.2320049
• Log P: 3.5019164
• Molar Refractivity: 118.6375 cm^3
• Polarizability: 46.63146 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.61
• LOG S: -5.29
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7