1-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 360194
• Molecular Formular: C18H26FNO4
• Molecular Mass: 339.4017432
• Monoisotopic Mass: 339.18458654
• SMILES: C1(C(=O)O)(CN(CCCOc2ccc(F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCCOc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H26FNO4/c1-23-13-9-18(17(21)22)8-2-10-20(14-18)11-3-12-24-16-6-4-15(19)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,21,22)
• InChIKey: AWJXIPGDMUVOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3410707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26006874
• LogD (pH = 7.4): -0.25928968
• Log P: -0.25831375
• Molar Refractivity: 89.6319 cm^3
• Polarizability: 34.806572 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -6.22
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9