N'-(3-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}ethanediamide

• ChemBase ID: 539421
• Molecular Formular: C14H18FN3O3
• Molecular Mass: 295.3094232
• Monoisotopic Mass: 295.13321967
• SMILES: C(=O)(C(=O)NC[C@H]1[C@H](O)CNCC1)Nc1cc(F)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C14H18FN3O3/c15-10-2-1-3-11(6-10)18-14(21)13(20)17-7-9-4-5-16-8-12(9)19/h1-3,6,9,12,16,19H,4-5,7-8H2,(H,17,20)(H,18,21)/t9-,12+/m0/s1
• InChIKey: NOLAZPLYPXPSEH-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}ethanediamide
• IUPAC Traditional name: N'-(3-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}ethanediamide
• Synonyms: N-(3-fluorophenyl)-N'-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.949474
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.3592145
• LogD (pH = 7.4): -2.202766
• Log P: -0.3467323
• Molar Refractivity: 75.8883 cm^3
• Polarizability: 28.637228 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.15
• LOG S: -2.79
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4