ethyl 4-benzyl-1-{[4-(methoxycarbonyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 430859
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C24H29NO4/c1-3-29-23(27)24(17-19-7-5-4-6-8-19)13-15-25(16-14-24)18-20-9-11-21(12-10-20)22(26)28-2/h4-12H,3,13-18H2,1-2H3
• InChIKey: CMEHSPNILCDJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-{[4-(methoxycarbonyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-{[4-(methoxycarbonyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-[4-(methoxycarbonyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.156268
• LogD (pH = 7.4): 3.9209754
• Log P: 4.6283193
• Molar Refractivity: 113.7226 cm^3
• Polarizability: 44.315895 Å^3
• Polar Surface Area: 55.84 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: 4.61
• LOG S: -3.84
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6