2-(4-acetylphenoxy)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase ID: 430336
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N(C(=O)COc1ccc(C(=O)C)cc1)(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H32N2O3/c1-20(28)22-12-14-24(15-13-22)30-19-25(29)26(2)23-11-7-17-27(18-23)16-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,23H,6-7,10-11,16-19H2,1-2H3
• InChIKey: ANQKKYALLDXINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(4-acetylphenoxy)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• Synonyms: 2-(4-acetylphenoxy)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.092506
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37581098
• LogD (pH = 7.4): 2.0664935
• Log P: 3.433527
• Molar Refractivity: 119.8231 cm^3
• Polarizability: 46.52554 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.63
• LOG S: -3.27
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9