3-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 498836
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(c1cc(C2CN(CCC2)CCOCCO)ccc1)O
• Canonical SMILES: OCCOCCN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H23NO4/c18-8-10-21-9-7-17-6-2-5-15(12-17)13-3-1-4-14(11-13)16(19)20/h1,3-4,11,15,18H,2,5-10,12H2,(H,19,20)
• InChIKey: PBWDZWAAQFTMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7642162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2743781
• LogD (pH = 7.4): -1.2791643
• Log P: -1.2702193
• Molar Refractivity: 81.2887 cm^3
• Polarizability: 31.268753 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -2.63
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7