ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase ID: 374390
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: C1(C(=O)OCC)(CN(C2CCN(C(=O)OCC)CC2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)C(=O)OCC)CCc1ccccc1
• InChI: InChI=1S/C24H36N2O4/c1-3-29-22(27)24(15-11-20-9-6-5-7-10-20)14-8-16-26(19-24)21-12-17-25(18-13-21)23(28)30-4-2/h5-7,9-10,21H,3-4,8,11-19H2,1-2H3
• InChIKey: FQEDZEOLDOHLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylate
• Synonyms: diethyl 3-(2-phenylethyl)-1,4'-bipiperidine-1',3-dicarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36555734
• LogD (pH = 7.4): 1.7066864
• Log P: 3.7306447
• Molar Refractivity: 117.6262 cm^3
• Polarizability: 46.211555 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.82
• LOG S: -5.36
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5