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

• ChemBase ID: 577609
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2ccncc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-25-20(24)21(16-18-6-4-3-5-7-18)10-14-23(15-11-21)17-19-8-12-22-13-9-19/h3-9,12-13H,2,10-11,14-17H2,1H3
• InChIKey: UUBOXALCYFPJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0077066
• LogD (pH = 7.4): 2.764401
• Log P: 3.4071698
• Molar Refractivity: 99.5404 cm^3
• Polarizability: 39.009426 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: 3.15
• LOG S: -2.47
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5