ethyl 3-[(3-methoxyphenyl)methyl]-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate

• ChemBase ID: 325746
• Molecular Formular: C26H33N3O4
• Molecular Mass: 451.55792
• Monoisotopic Mass: 451.24710655
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(N3C(=O)NCC3)cc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H33N3O4/c1-3-33-24(30)26(17-21-6-4-7-23(16-21)32-2)12-5-14-28(19-26)18-20-8-10-22(11-9-20)29-15-13-27-25(29)31/h4,6-11,16H,3,5,12-15,17-19H2,1-2H3,(H,27,31)
• InChIKey: RQNAIKUHHNROPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-methoxyphenyl)methyl]-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-methoxybenzyl)-1-[4-(2-oxo-1-imidazolidinyl)benzyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31032842
• LogD (pH = 7.4): 1.9576088
• Log P: 3.4434605
• Molar Refractivity: 127.5898 cm^3
• Polarizability: 49.540546 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -4.26
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6