1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase ID: 410749
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C22H25NO5/c1-26-18-10-4-3-9-17(18)22(25)16-8-7-13-23(14-16)21(24)15-28-20-12-6-5-11-19(20)27-2/h3-6,9-12,16H,7-8,13-15H2,1-2H3
• InChIKey: REFZHRNUZYSKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• Synonyms: {1-[(2-methoxyphenoxy)acetyl]piperidin-3-yl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.836813
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.601882
• LogD (pH = 7.4): 2.601882
• Log P: 2.601882
• Molar Refractivity: 105.1928 cm^3
• Polarizability: 40.91007 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -4.59
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7