ethyl 3-benzyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 332095
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1(C(=O)OCC)(CN(Cc2ccncc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-25-20(24)21(15-18-7-4-3-5-8-18)11-6-14-23(17-21)16-19-9-12-22-13-10-19/h3-5,7-10,12-13H,2,6,11,14-17H2,1H3
• InChIKey: UAHLWUCQZFMPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-(4-pyridinylmethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5191069
• LogD (pH = 7.4): 2.2202883
• Log P: 3.5630772
• Molar Refractivity: 99.3864 cm^3
• Polarizability: 39.009422 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -2.28
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5