N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(naphthalen-1-yl)-4-oxobutanamide

• ChemBase ID: 426178
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(c2c(ccc1)cccc2)C(=O)CCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H22N2O3/c22-17(15-7-3-5-13-4-1-2-6-14(13)15)8-9-19(24)21-16-10-11-20-12-18(16)23/h1-7,16,18,20,23H,8-12H2,(H,21,24)/t16-,18-/m1/s1
• InChIKey: HQXVCVCVZUORCU-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(naphthalen-1-yl)-4-oxobutanamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(naphthalen-1-yl)-4-oxobutanamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-(1-naphthyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105307
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4223318
• LogD (pH = 7.4): -1.1784213
• Log P: 0.7154298
• Molar Refractivity: 91.7767 cm^3
• Polarizability: 37.091644 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.97
• LOG S: -2.41
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5