(3R,5S)-N-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase ID: 699506
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [C@@H]1(C(=O)NCCc2ccccc2)C[C@H](COc2cnccc2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-20(23-10-8-16-5-2-1-3-6-16)18-11-17(12-22-13-18)15-25-19-7-4-9-21-14-19/h1-7,9,14,17-18,22H,8,10-13,15H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: HRDLOYFPIATYRO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-(2-phenylethyl)-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6710421
• LogD (pH = 7.4): -0.4177703
• Log P: 1.5523375
• Molar Refractivity: 97.4123 cm^3
• Polarizability: 38.28366 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.43
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7