1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 704190
• Molecular Formular: C15H19ClN2O5
• Molecular Mass: 342.77476
• Monoisotopic Mass: 342.0982494
• SMILES: c1(CN2CCC(C(=O)O)(CC2)O)c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CCC(CC1)(O)C(=O)O)Cl
• InChI: InChI=1S/C15H19ClN2O5/c16-11-1-2-12(23-9-13(17)19)10(7-11)8-18-5-3-15(22,4-6-18)14(20)21/h1-2,7,22H,3-6,8-9H2,(H2,17,19)(H,20,21)
• InChIKey: GGGJJQGMYIPMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[2-(carbamoylmethoxy)-5-chlorophenyl]methyl}-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-[2-(2-amino-2-oxoethoxy)-5-chlorobenzyl]-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9143045
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.668751
• LogD (pH = 7.4): -2.8961756
• Log P: -2.6677537
• Molar Refractivity: 83.6242 cm^3
• Polarizability: 32.709972 Å^3
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.63
• LOG S: -2.47
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 6