1-(oxane-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 45731
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: N1(C(=O)C2CCOCC2)CCC(C(=O)O)CC1
• Canonical SMILES: O=C(C1CCOCC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C12H19NO4/c14-11(9-3-7-17-8-4-9)13-5-1-10(2-6-13)12(15)16/h9-10H,1-8H2,(H,15,16)
• InChIKey: YOBPXDXNTUSATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(oxane-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD11169963
• PubChem SID: 162050494
• PubChem CID: 28777620

CALCULATED PROPERTIES

• Acid pKa: 4.40259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.218044
• LogD (pH = 7.4): -2.9748476
• Log P: -0.08881976
• Molar Refractivity: 61.3919 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false