2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase ID: 328647
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CO)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OCc1ccc(cc1)C(N1CCC(CC1)OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c23-13-15-3-5-17(6-4-15)19(20(24)25)22-10-7-18(8-11-22)26-14-16-2-1-9-21-12-16/h1-6,9,12,18-19,23H,7-8,10-11,13-14H2,(H,24,25)
• InChIKey: UJFYNORQQHJMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(hydroxymethyl)phenyl][4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• Synonyms: [4-(hydroxymethyl)phenyl][4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2114371
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4786255
• LogD (pH = 7.4): -1.4292086
• Log P: -1.427994
• Molar Refractivity: 98.1777 cm^3
• Polarizability: 38.207787 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.16
• LOG S: -3.56
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 7