3-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-4-methoxy-N-methylbenzamide

• ChemBase ID: 795094
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: C(=O)(N(CC(c1ccccc1)O)C)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C24H30N2O5/c1-17(27)26-13-11-20(12-14-26)31-23-15-19(9-10-22(23)30-3)24(29)25(2)16-21(28)18-7-5-4-6-8-18/h4-10,15,20-21,28H,11-14,16H2,1-3H3
• InChIKey: BDMPTTGXGYAQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-4-methoxy-N-methylbenzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxy-2-phenylethyl)-4-methoxy-N-methylbenzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-N-(2-hydroxy-2-phenylethyl)-4-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.43
• LOG S: -3.26
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 1.3037342
• LogD (pH = 7.4): 1.3037343
• Log P: 1.3037343
• Molar Refractivity: 118.1536 cm^3
• Polarizability: 45.47229 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.09256
• H Acceptors: 5
• H Donor: 1