1-{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

• ChemBase ID: 468503
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: C(=O)(C1CCN(CC(Oc2ncc(Cl)cc2)CCC=C)CC1)O
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)Cl)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H23ClN2O3/c1-2-3-4-15(23-16-6-5-14(18)11-19-16)12-20-9-7-13(8-10-20)17(21)22/h2,5-6,11,13,15H,1,3-4,7-10,12H2,(H,21,22)
• InChIKey: RXSPZDJEYOBFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• Synonyms: 1-{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.5770814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67816806
• LogD (pH = 7.4): 0.6759885
• Log P: 0.6809092
• Molar Refractivity: 90.0725 cm^3
• Polarizability: 35.17623 Å^3
• Polar Surface Area: 62.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -7.01
• Polar Surface Area: 62.66 Å^2