1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid

• ChemBase ID: 511674
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)CC(=O)Nc2c(OCC)cccc2)CC(C(=O)O)CCC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-2-24-14-8-4-3-7-13(14)18-15(20)10-16(21)19-9-5-6-12(11-19)17(22)23/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,18,20)(H,22,23)
• InChIKey: IJHOWJDHWMJLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}piperidine-3-carboxylic acid
• Synonyms: 1-{3-[(2-ethoxyphenyl)amino]-3-oxopropanoyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8428953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.489029
• LogD (pH = 7.4): -2.070415
• Log P: 1.171749
• Molar Refractivity: 88.3204 cm^3
• Polarizability: 33.5237 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.6
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6