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

• ChemBase ID: 346881
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(c1c(C(=O)N[C@H]2[C@H](O)CNCC2)cccc1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccccc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-17-12-20-11-10-16(17)21-19(23)15-8-4-5-9-18(15)26(24,25)13-14-6-2-1-3-7-14/h1-9,16-17,20,22H,10-13H2,(H,21,23)/t16-,17-/m1/s1
• InChIKey: GMZZSXVHRDLJCU-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913183
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.396404
• LogD (pH = 7.4): -1.0811805
• Log P: 0.71799654
• Molar Refractivity: 99.8198 cm^3
• Polarizability: 39.369278 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.1
• LOG S: -3.33
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5