2-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-5-methoxy-N-methylbenzamide

• ChemBase ID: 405998
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CC(c1ccccc1)O)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H30N2O5/c1-17(27)26-13-11-19(12-14-26)31-23-10-9-20(30-3)15-21(23)24(29)25(2)16-22(28)18-7-5-4-6-8-18/h4-10,15,19,22,28H,11-14,16H2,1-3H3
• InChIKey: IFJLVYCSDJMJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-5-methoxy-N-methylbenzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-5-methoxy-N-methylbenzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-N-(2-hydroxy-2-phenylethyl)-5-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3037342
• LogD (pH = 7.4): 1.3037343
• Log P: 1.3037343
• Molar Refractivity: 118.1536 cm^3
• Polarizability: 45.47259 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -3.57
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6