1-{2-[(5-chloropyridin-2-yl)(methyl)amino]acetyl}piperidine-3-carboxylic acid

• ChemBase ID: 272098
• Molecular Formular: C14H18ClN3O3
• Molecular Mass: 311.76402
• Monoisotopic Mass: 311.10366913
• SMILES: N1(C(=O)CN(c2ncc(cc2)Cl)C)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CN(c1ccc(cn1)Cl)C
• InChI: InChI=1S/C14H18ClN3O3/c1-17(12-5-4-11(15)7-16-12)9-13(19)18-6-2-3-10(8-18)14(20)21/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,20,21)
• InChIKey: KSFTZIQQVHVDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-chloropyridin-2-yl)(methyl)amino]acetyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(5-chloropyridin-2-yl)(methyl)amino]acetyl}piperidine-3-carboxylic acid
• Synonyms: 1-{2-[(5-chloropyridin-2-yl)(methyl)amino]acetyl}piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13668536
• PubChem SID: 164328008
• PubChem CID: 43355814

CALCULATED PROPERTIES

• Acid pKa: 3.796173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17453314
• LogD (pH = 7.4): -1.7762187
• Log P: 0.6007238
• Molar Refractivity: 79.3761 cm^3
• Polarizability: 30.110838 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%