3-(1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}piperidin-2-yl)propanoic acid

• ChemBase ID: 736462
• Molecular Formular: C17H22ClNO5
• Molecular Mass: 355.81328
• Monoisotopic Mass: 355.11865049
• SMILES: N1(Cc2c(OCC(=O)O)ccc(c2)Cl)C(CCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C17H22ClNO5/c18-13-4-6-15(24-11-17(22)23)12(9-13)10-19-8-2-1-3-14(19)5-7-16(20)21/h4,6,9,14H,1-3,5,7-8,10-11H2,(H,20,21)(H,22,23)
• InChIKey: NHRBXUPUVKCADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}piperidin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}piperidin-2-yl)propanoic acid
• Synonyms: 3-{1-[2-(carboxymethoxy)-5-chlorobenzyl]piperidin-2-yl}propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 2.31
• LOG S: -5.84
• Polar Surface Area: 87.07 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.2076674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6093613
• LogD (pH = 7.4): -3.2388597
• Log P: -0.36306027
• Molar Refractivity: 89.3045 cm^3
• Polarizability: 35.029984 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 8