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

• ChemBase ID: 859288
• Molecular Formular: C13H15ClF2N2O2
• Molecular Mass: 304.7202064
• Monoisotopic Mass: 304.07901185
• SMILES: c1(c(c(CC(=O)N[C@H]2[C@H](O)CNCC2)ccc1F)F)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1F)Cl)F)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H15ClF2N2O2/c14-12-8(15)2-1-7(13(12)16)5-11(20)18-9-3-4-17-6-10(9)19/h1-2,9-10,17,19H,3-6H2,(H,18,20)/t9-,10-/m1/s1
• InChIKey: CZNFCNSPODKSDW-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752647
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2864697
• LogD (pH = 7.4): -1.1164874
• Log P: 0.8706396
• Molar Refractivity: 70.5756 cm^3
• Polarizability: 27.296177 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.6
• LOG S: -1.94
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3