3-(4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase ID: 703075
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N2O3/c21-15-6-4-12(5-7-15)13-2-1-3-14(10-13)18(23)20-16-8-9-19-11-17(16)22/h1-7,10,16-17,19,21-22H,8-9,11H2,(H,20,23)/t16-,17-/m1/s1
• InChIKey: HUMXQWXLSTZYEU-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• Synonyms: 4'-hydroxy-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992744
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.8107566
• LogD (pH = 7.4): -0.63494766
• Log P: 0.8837105
• Molar Refractivity: 88.4037 cm^3
• Polarizability: 35.334652 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: 0.95
• LOG S: -1.71
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3