2-(2-chloro-4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase ID: 842044
• Molecular Formular: C13H16ClFN2O2
• Molecular Mass: 286.7297432
• Monoisotopic Mass: 286.08843366
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H16ClFN2O2/c14-10-6-9(15)2-1-8(10)5-13(19)17-11-3-4-16-7-12(11)18/h1-2,6,11-12,16,18H,3-5,7H2,(H,17,19)/t11-,12-/m1/s1
• InChIKey: LJESZTXJWIZORO-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• Synonyms: 2-(2-chloro-4-fluorophenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.418633
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.429287
• LogD (pH = 7.4): -1.2597306
• Log P: 0.7279377
• Molar Refractivity: 70.3592 cm^3
• Polarizability: 27.466516 Å^3
• Polar Surface Area: 61.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 3
• Log P: -0.15
• LOG S: -2.47
• Polar Surface Area: 61.36 Å^2