N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 694525
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N[C@@H]([C@H](c1ccc(cc1)O)O)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H28N2O3/c1-16(21(26)18-9-11-20(25)12-10-18)23-22(27)19-7-5-17(6-8-19)15-24-13-3-2-4-14-24/h5-12,16,21,25-26H,2-4,13-15H2,1H3,(H,23,27)/t16-,21-/m1/s1
• InChIKey: MSPAQHVRZHJMMP-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-4-(piperidin-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.585587
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1249548
• LogD (pH = 7.4): 1.4905673
• Log P: 2.6491985
• Molar Refractivity: 107.6926 cm^3
• Polarizability: 41.339382 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.18
• LOG S: -3.17
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6