1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 355102
• Molecular Formular: C22H26FNO5
• Molecular Mass: 403.4439432
• Monoisotopic Mass: 403.17950116
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2cc(c(cc2)OCC)CO)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C22H26FNO5/c1-2-28-20-7-6-16(12-17(20)15-25)14-24-10-8-22(9-11-24,21(26)27)29-19-5-3-4-18(23)13-19/h3-7,12-13,25H,2,8-11,14-15H2,1H3,(H,26,27)
• InChIKey: YMJCPILDRDUXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[4-ethoxy-3-(hydroxymethyl)benzyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0817337
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.11746608
• LogD (pH = 7.4): 0.062110916
• Log P: 0.11669542
• Molar Refractivity: 106.9534 cm^3
• Polarizability: 41.30673 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.77
• LOG S: -6.58
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 8