3,5-dichloro-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-4-methylbenzamide

• ChemBase ID: 440947
• Molecular Formular: C13H16Cl2N2O2
• Molecular Mass: 303.18434
• Monoisotopic Mass: 302.05888312
• SMILES: C(=O)(N[C@H]1[C@@H](CCNC1)O)c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O[C@@H]1CCNC[C@H]1NC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C13H16Cl2N2O2/c1-7-9(14)4-8(5-10(7)15)13(19)17-11-6-16-3-2-12(11)18/h4-5,11-12,16,18H,2-3,6H2,1H3,(H,17,19)/t11-,12-/m1/s1
• InChIKey: RIZGBBRQPCIMKO-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-4-methylbenzamide
• IUPAC Traditional name: 3,5-dichloro-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-4-methylbenzamide
• Synonyms: 3,5-dichloro-N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207213
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2910694
• LogD (pH = 7.4): 0.215425
• Log P: 1.7225364
• Molar Refractivity: 75.9374 cm^3
• Polarizability: 29.366697 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: 2.3
• LOG S: -3.38
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2