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

• ChemBase ID: 490705
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H17ClN2O3/c14-9-5-8(1-2-11(9)17)6-13(19)16-10-3-4-15-7-12(10)18/h1-2,5,10,12,15,17-18H,3-4,6-7H2,(H,16,19)/t10-,12-/m1/s1
• InChIKey: VBJVDGBIFCPQLS-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9189363
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.7258291
• LogD (pH = 7.4): -1.3095363
• Log P: -0.8367725
• Molar Refractivity: 72.1237 cm^3
• Polarizability: 28.384417 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.53
• LOG S: -1.55
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3