N-(2-hydroxy-2-phenylethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase ID: 410049
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N(CC(c1ccccc1)O)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C24H30N2O5/c1-25(16-21(27)18-8-4-3-5-9-18)24(29)20-10-6-7-11-22(20)31-19-12-14-26(15-13-19)23(28)17-30-2/h3-11,19,21,27H,12-17H2,1-2H3
• InChIKey: XULCEBNTCWQTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• Synonyms: N-(2-hydroxy-2-phenylethyl)-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.287284
• LogD (pH = 7.4): 1.287284
• Log P: 1.287284
• Molar Refractivity: 118.1438 cm^3
• Polarizability: 45.489315 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -3.52
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7