3-{1-[(6-hydroxynaphthalen-2-yl)methyl]piperidin-3-yl}propanoic acid

• ChemBase ID: 357306
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: N1(Cc2cc3c(cc(cc3)O)cc2)CC(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C19H23NO3/c21-18-7-6-16-10-15(3-5-17(16)11-18)13-20-9-1-2-14(12-20)4-8-19(22)23/h3,5-7,10-11,14,21H,1-2,4,8-9,12-13H2,(H,22,23)
• InChIKey: UQTHHFMVXQLYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-hydroxynaphthalen-2-yl)methyl]piperidin-3-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(6-hydroxynaphthalen-2-yl)methyl]piperidin-3-yl}propanoic acid
• Synonyms: 3-{1-[(6-hydroxy-2-naphthyl)methyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3597474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6309412
• LogD (pH = 7.4): 0.6505331
• Log P: 0.6531776
• Molar Refractivity: 90.5128 cm^3
• Polarizability: 36.32547 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -5.43
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5