1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethan-1-one

• ChemBase ID: 318708
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: C1(CCN(C(=O)COc2ccc(cc2)OC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H25NO4/c1-17(24)22(18-6-4-3-5-7-18)12-14-23(15-13-22)21(25)16-27-20-10-8-19(26-2)9-11-20/h3-11H,12-16H2,1-2H3
• InChIKey: LJIVFAVHWWSXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
• Synonyms: 1-{1-[(4-methoxyphenoxy)acetyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.583944
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8688505
• LogD (pH = 7.4): 2.8688505
• Log P: 2.8688505
• Molar Refractivity: 103.2136 cm^3
• Polarizability: 40.239086 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.41
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6