3-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propanoic acid

• ChemBase ID: 719578
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(CCC(=O)O)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)CCC(=O)O
• InChI: InChI=1S/C17H25NO3/c1-21-16-6-2-4-14(12-16)7-8-15-5-3-10-18(13-15)11-9-17(19)20/h2,4,6,12,15H,3,5,7-11,13H2,1H3,(H,19,20)
• InChIKey: WOWSLNNIHQUEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7689304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24875212
• LogD (pH = 7.4): 0.25454015
• Log P: 0.2548733
• Molar Refractivity: 83.1459 cm^3
• Polarizability: 32.491203 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -6.39
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7