2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-N-(2-phenylethyl)acetamide

• ChemBase ID: 689081
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C1([C@](CCN(C1)CC(=O)NCCc1ccccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H30N2O3/c1-18(2)14-21(12-10-19(18,23)15-24-3)13-17(22)20-11-9-16-7-5-4-6-8-16/h4-8,23H,9-15H2,1-3H3,(H,20,22)/t19-/m1/s1
• InChIKey: GQQSBRBTKQPQBQ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-N-(2-phenylethyl)acetamide
• Synonyms: 2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6091421
• LogD (pH = 7.4): 0.9744115
• Log P: 1.2645485
• Molar Refractivity: 95.5759 cm^3
• Polarizability: 37.584675 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.39
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7