2-[(3-propoxypiperidin-1-yl)methyl]benzoic acid

• ChemBase ID: 706162
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H23NO3/c1-2-10-20-14-7-5-9-17(12-14)11-13-6-3-4-8-15(13)16(18)19/h3-4,6,8,14H,2,5,7,9-12H2,1H3,(H,18,19)
• InChIKey: MYNIYOTWEVKDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-propoxypiperidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(3-propoxypiperidin-1-yl)methyl]benzoic acid
• Synonyms: 2-[(3-propoxypiperidin-1-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.193476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13928442
• LogD (pH = 7.4): 0.12943557
• Log P: 0.14017266
• Molar Refractivity: 79.3842 cm^3
• Polarizability: 30.710264 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: 2.61
• LOG S: -3.45
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6