4-{1-[2-(2,4-dimethoxyphenyl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 485579
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H25NO5/c1-27-19-10-9-17(20(13-19)28-2)12-21(24)23-11-3-4-18(14-23)15-5-7-16(8-6-15)22(25)26/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H,25,26)
• InChIKey: MRNODSOMARXEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(2,4-dimethoxyphenyl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(2,4-dimethoxyphenyl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(2,4-dimethoxyphenyl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.8724 cm^3
• Polarizability: 40.658764 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.067259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4977616
• LogD (pH = 7.4): -0.1764447
• Log P: 2.942787

供应商提供(Chembridge)

• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -4.89