ethyl 4-[(3-fluorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate

• ChemBase ID: 574780
• Molecular Formular: C17H24FNO3
• Molecular Mass: 309.3757632
• Monoisotopic Mass: 309.17402185
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)(Cc1cccc(c1)F)C(=O)OCC
• InChI: InChI=1S/C17H24FNO3/c1-2-22-16(21)17(6-8-19(9-7-17)10-11-20)13-14-4-3-5-15(18)12-14/h3-5,12,20H,2,6-11,13H2,1H3
• InChIKey: SBVZSOLXRIZFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3-fluorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(3-fluorophenyl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-fluorobenzyl)-1-(2-hydroxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.593247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20421612
• LogD (pH = 7.4): 1.5676417
• Log P: 2.352969
• Molar Refractivity: 83.5934 cm^3
• Polarizability: 32.440296 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.19