2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase ID: 744619
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C19H30N2O3/c1-15-6-4-5-7-17(15)12-20-18(22)14-21-10-8-19(23,9-11-24-3)16(2)13-21/h4-7,16,23H,8-14H2,1-3H3,(H,20,22)/t16-,19-/m1/s1
• InChIKey: UDQKUVLSEHACIJ-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• Synonyms: 2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-N-(2-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94579273
• LogD (pH = 7.4): 0.69625413
• Log P: 1.0569168
• Molar Refractivity: 96.3846 cm^3
• Polarizability: 37.505547 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: 1.34
• LOG S: -2.78
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7