1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 819670
• Molecular Formular: C17H24FNO4
• Molecular Mass: 325.3751632
• Monoisotopic Mass: 325.16893647
• SMILES: C1(C(=O)O)(CN(Cc2c(ccc(c2)F)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H24FNO4/c1-22-9-7-17(16(20)21)6-3-8-19(12-17)11-13-10-14(18)4-5-15(13)23-2/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: UEEPDKWTXJDJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(5-fluoro-2-methoxybenzyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3695652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39218843
• LogD (pH = 7.4): -0.4146088
• Log P: -0.39108565
• Molar Refractivity: 85.2901 cm^3
• Polarizability: 32.9708 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: 2.05
• LOG S: -5.39
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7