1-(quinolin-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 117490
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: n1c2c(ccc1CN1CCC(C(=O)O)CC1)cccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H18N2O2/c19-16(20)13-7-9-18(10-8-13)11-14-6-5-12-3-1-2-4-15(12)17-14/h1-6,13H,7-11H2,(H,19,20)
• InChIKey: KQKNLTGMLNVGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinolin-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(quinolin-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(quinolin-2-ylmethyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD05169829
• PubChem SID: 162091095
• PubChem CID: 3942043

CALCULATED PROPERTIES

• Acid pKa: 3.8963273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49532816
• LogD (pH = 7.4): -0.53908235
• Log P: -0.49081555
• Molar Refractivity: 76.3817 cm^3
• Polarizability: 31.15029 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.1

Product Information

• Purity: 95+%