2-(2-ethoxyphenyl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase ID: 515317
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1(C(c2c(OCC)cccc2)C(=O)O)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CCOc1ccccc1C(N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-2-26-17-8-4-3-7-16(17)18(19(23)24)22-12-9-20(25,10-13-22)15-6-5-11-21-14-15/h3-8,11,14,18,25H,2,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: HMBCIBVCIHZYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (2-ethoxyphenyl)[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• Synonyms: (2-ethoxyphenyl)(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1369106
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.199773
• LogD (pH = 7.4): -1.1984155
• Log P: -1.1826106
• Molar Refractivity: 97.712 cm^3
• Polarizability: 38.19686 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.04
• LOG S: -4.76
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6