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

• ChemBase ID: 336796
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C(=O)(c1cc(C2CN(CCOc3cc(OC)ccc3)CCC2)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCCN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H25NO4/c1-25-19-8-3-9-20(14-19)26-12-11-22-10-4-7-18(15-22)16-5-2-6-17(13-16)21(23)24/h2-3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1H3,(H,23,24)
• InChIKey: UAFFEVVCTIZELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.774257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9482884
• LogD (pH = 7.4): 0.9458578
• Log P: 0.9526117
• Molar Refractivity: 100.9683 cm^3
• Polarizability: 39.04876 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -5.28
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7