3-chloro-5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase ID: 473898
• Molecular Formular: C12H14ClFN2O2
• Molecular Mass: 272.7031632
• Monoisotopic Mass: 272.0727836
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(cc(c1)F)Cl
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C12H14ClFN2O2/c13-8-3-7(4-9(14)5-8)12(18)16-10-1-2-15-6-11(10)17/h3-5,10-11,15,17H,1-2,6H2,(H,16,18)/t10-,11-/m1/s1
• InChIKey: WYOZDBYBUKCDJT-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC Traditional name: 3-chloro-5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• Synonyms: 3-chloro-5-fluoro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7890415
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4094787
• LogD (pH = 7.4): -1.2400174
• Log P: 0.7477723
• Molar Refractivity: 66.3078 cm^3
• Polarizability: 25.440739 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.67
• LOG S: -1.76
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2