(2S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxamide

• ChemBase ID: 483369
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(NCc1cc(c(cc1)OC)OCC)[C@H]1NCCCC1
• Canonical SMILES: CCOc1cc(CNC(=O)[C@@H]2CCCCN2)ccc1OC
• InChI: InChI=1S/C16H24N2O3/c1-3-21-15-10-12(7-8-14(15)20-2)11-18-16(19)13-6-4-5-9-17-13/h7-8,10,13,17H,3-6,9,11H2,1-2H3,(H,18,19)/t13-/m0/s1
• InChIKey: ZTTRZOWYDWEQSN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxamide
• Synonyms: (2S)-N-(3-ethoxy-4-methoxybenzyl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4727707
• LogD (pH = 7.4): 0.047532436
• Log P: 1.5300993
• Molar Refractivity: 81.6718 cm^3
• Polarizability: 32.100445 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.48
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6