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

• ChemBase ID: 380974
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H17ClN2O3/c1-19-12-6-8(14)2-3-9(12)13(18)16-10-4-5-15-7-11(10)17/h2-3,6,10-11,15,17H,4-5,7H2,1H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: ZYTTUJOPBWDXOC-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794517
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7098517
• LogD (pH = 7.4): -1.5403906
• Log P: 0.4473991
• Molar Refractivity: 72.5546 cm^3
• Polarizability: 28.236818 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -1.94
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3