4-[1-(2-ethoxyethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 861545
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(c1ccc(C2CN(CCC2)CCOCC)cc1)O
• Canonical SMILES: CCOCCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H23NO3/c1-2-20-11-10-17-9-3-4-15(12-17)13-5-7-14(8-6-13)16(18)19/h5-8,15H,2-4,9-12H2,1H3,(H,18,19)
• InChIKey: KBLOLBPYSILVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-ethoxyethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(2-ethoxyethyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(2-ethoxyethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8916993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23045543
• LogD (pH = 7.4): -0.22796609
• Log P: -0.22438847
• Molar Refractivity: 79.745 cm^3
• Polarizability: 30.635239 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -3.57
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6