2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase ID: 614782
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1c(Cc2cc(c(cc2)C)F)cccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H23FN2O2/c1-13-6-7-14(11-17(13)21)10-15-4-2-3-5-16(15)20(25)23-18-8-9-22-12-19(18)24/h2-7,11,18-19,22,24H,8-10,12H2,1H3,(H,23,25)/t18-,19-/m1/s1
• InChIKey: HHJGIZMLMVSSMR-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC Traditional name: 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• Synonyms: 2-(3-fluoro-4-methylbenzyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180715
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.40830815
• LogD (pH = 7.4): 0.7611526
• Log P: 2.748943
• Molar Refractivity: 96.2814 cm^3
• Polarizability: 36.563736 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.47
• LOG S: -3.81
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4