ethyl 3-benzyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase ID: 682377
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: C1(C(=O)OCC)(CN(C2CCN(CC2)Cc2ncccc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)Cc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c1-2-31-25(30)26(19-22-9-4-3-5-10-22)14-8-16-29(21-26)24-12-17-28(18-13-24)20-23-11-6-7-15-27-23/h3-7,9-11,15,24H,2,8,12-14,16-21H2,1H3
• InChIKey: HUBODLGTDVJOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1'-(2-pyridinylmethyl)-1,4'-bipiperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.311684
• LogD (pH = 7.4): 1.1720428
• Log P: 3.6713552
• Molar Refractivity: 124.3153 cm^3
• Polarizability: 49.023487 Å^3
• Polar Surface Area: 45.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 3.82
• LOG S: -2.66
• Polar Surface Area: 45.67 Å^2