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

• ChemBase ID: 542650
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(c(cc1)Cl)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C13H17ClN2O2/c1-8-6-9(2-3-10(8)14)13(18)16-11-4-5-15-7-12(11)17/h2-3,6,11-12,15,17H,4-5,7H2,1H3,(H,16,18)/t11-,12-/m1/s1
• InChIKey: ZAWFXFKCJMGILV-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138927
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0387595
• LogD (pH = 7.4): -0.86929864
• Log P: 1.1184918
• Molar Refractivity: 71.1326 cm^3
• Polarizability: 27.445044 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: 1.19
• LOG S: -2.18
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2