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

• ChemBase ID: 605795
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H18N2O3/c1-9(17)10-3-2-4-11(7-10)14(19)16-12-5-6-15-8-13(12)18/h2-4,7,12-13,15,18H,5-6,8H2,1H3,(H,16,19)/t12-,13-/m1/s1
• InChIKey: YLOVQJCINWPGTF-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042514
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.579085
• LogD (pH = 7.4): -2.3351629
• Log P: -0.4413268
• Molar Refractivity: 71.6894 cm^3
• Polarizability: 27.534306 Å^3
• Polar Surface Area: 78.43 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: -0.31
• LOG S: -2.16
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3