1-{[(4-fluorophenyl)methyl]carbamoyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 849188
• Molecular Formular: C17H23FN2O4
• Molecular Mass: 338.3739232
• Monoisotopic Mass: 338.16418545
• SMILES: C1(C(=O)O)(CN(C(=O)NCc2ccc(F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)NCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H23FN2O4/c1-24-10-8-17(15(21)22)7-2-9-20(12-17)16(23)19-11-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,23)(H,21,22)
• InChIKey: ZDLKCNBWROPLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4-fluorophenyl)methyl]carbamoyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[(4-fluorophenyl)methyl]carbamoyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-{[(4-fluorobenzyl)amino]carbonyl}-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.159927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25373447
• LogD (pH = 7.4): -1.4499015
• Log P: 1.6104183
• Molar Refractivity: 86.6715 cm^3
• Polarizability: 33.164204 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.96
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6