3-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-N-(2-hydroxyethyl)-4-methoxybenzamide

• ChemBase ID: 606853
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: C(=O)(N(Cc1ccccc1)CCO)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)OC1CCN(CC1)C(=O)C)OC)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O5/c1-18(28)25-12-10-21(11-13-25)31-23-16-20(8-9-22(23)30-2)24(29)26(14-15-27)17-19-6-4-3-5-7-19/h3-9,16,21,27H,10-15,17H2,1-2H3
• InChIKey: OJLVOTUHCXRKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-N-(2-hydroxyethyl)-4-methoxybenzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-benzyl-N-(2-hydroxyethyl)-4-methoxybenzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-N-benzyl-N-(2-hydroxyethyl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.4834 cm^3
• Polarizability: 45.4745 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.572954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2439672
• LogD (pH = 7.4): 1.2439673
• Log P: 1.2439673

供应商提供(Chembridge)

• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.4