5-{4-[(4-ethoxypiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase ID: 375688
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c1(oc(cc1)COc1ccc(CN2CCC(CC2)OCC)cc1)C(=O)O
• Canonical SMILES: CCOC1CCN(CC1)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H25NO5/c1-2-24-17-9-11-21(12-10-17)13-15-3-5-16(6-4-15)25-14-18-7-8-19(26-18)20(22)23/h3-8,17H,2,9-14H2,1H3,(H,22,23)
• InChIKey: AHAKPAHRWISELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-ethoxypiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{4-[(4-ethoxypiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• Synonyms: 5-({4-[(4-ethoxypiperidin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.1123655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29454672
• LogD (pH = 7.4): -0.31728664
• Log P: -0.29423216
• Molar Refractivity: 98.4252 cm^3
• Polarizability: 37.870857 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -3.92