3-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid

• ChemBase ID: 286141
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(N1CCC(CC1)OC)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-20-12-5-7-16(8-6-12)14(19)15-11-4-2-3-10(9-11)13(17)18/h2-4,9,12H,5-8H2,1H3,(H,15,19)(H,17,18)
• InChIKey: XPXWEYFXTHFZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
• IUPAC Traditional name: 3-(4-methoxypiperidine-1-carbonylamino)benzoic acid
• Synonyms: 3-[(4-methoxypiperidin-1-yl)carbonylamino]benzoic acid

Database IDs

• MDL Number: MFCD21602718
• PubChem SID: 180671672
• PubChem CID: 61193252

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.26183
• Log P: 0.9435318
• Molar Refractivity: 75.1228 cm^3
• Polarizability: 27.896639 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9157913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64694667

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.568

Product Information

• Purity: 95%