ethyl 3-benzyl-1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase ID: 352547
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: C1(C(=O)OCC)(CN(C2CCN(C(=O)OCC)CC2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C23H34N2O4/c1-3-28-21(26)23(17-19-9-6-5-7-10-19)13-8-14-25(18-23)20-11-15-24(16-12-20)22(27)29-4-2/h5-7,9-10,20H,3-4,8,11-18H2,1-2H3
• InChIKey: FYFJYOMDLAABMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidine-3-carboxylate
• Synonyms: diethyl 3-benzyl-1,4'-bipiperidine-1',3-dicarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.042745486
• LogD (pH = 7.4): 1.3789947
• Log P: 3.286076
• Molar Refractivity: 113.0252 cm^3
• Polarizability: 44.37101 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.44
• LOG S: -4.1
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4