ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 313901
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C1(CN(C(=O)c2cnccc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-3-28-21(26)22(14-17-7-4-9-19(13-17)27-2)10-6-12-24(16-22)20(25)18-8-5-11-23-15-18/h4-5,7-9,11,13,15H,3,6,10,12,14,16H2,1-2H3
• InChIKey: QSUCTGRTKQDPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-methoxyphenyl)methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-methoxybenzyl)-1-(3-pyridinylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7570598
• LogD (pH = 7.4): 2.761939
• Log P: 2.7620015
• Molar Refractivity: 106.1787 cm^3
• Polarizability: 40.991226 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.08
• LOG S: -2.56
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 4