ethyl 4-benzyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-4-carboxylate

• ChemBase ID: 471647
• Molecular Formular: C28H38N2O2
• Molecular Mass: 434.61352
• Monoisotopic Mass: 434.29332847
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(CC1)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H38N2O2/c1-2-32-27(31)28(23-25-11-7-4-8-12-25)16-21-30(22-17-28)26-14-19-29(20-15-26)18-13-24-9-5-3-6-10-24/h3-12,26H,2,13-23H2,1H3
• InChIKey: IRMMHDBWSQZDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1'-(2-phenylethyl)-1,4'-bipiperidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22974716
• LogD (pH = 7.4): 2.4373832
• Log P: 4.9403095
• Molar Refractivity: 131.9034 cm^3
• Polarizability: 51.71363 Å^3
• Polar Surface Area: 32.78 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: 4.58
• LOG S: -4.11
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7