1-(2-amino-3-methylbenzoyl)piperidin-4-ol

• ChemBase ID: 256530
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(C(=O)N2CCC(CC2)O)c(c(ccc1)C)N
• Canonical SMILES: OC1CCN(CC1)C(=O)c1cccc(c1N)C
• InChI: InChI=1S/C13H18N2O2/c1-9-3-2-4-11(12(9)14)13(17)15-7-5-10(16)6-8-15/h2-4,10,16H,5-8,14H2,1H3
• InChIKey: HYSYWEABXGRFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3-methylbenzoyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-amino-3-methylbenzoyl)piperidin-4-ol
• Synonyms: 1-(2-amino-3-methylbenzoyl)piperidin-4-ol

Database IDs

• MDL Number: MFCD09729491
• PubChem SID: 164312440
• PubChem CID: 16782783

CALCULATED PROPERTIES

• Acid pKa: 15.177556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92315394
• LogD (pH = 7.4): 0.9237852
• Log P: 0.92379326
• Molar Refractivity: 68.3957 cm^3
• Polarizability: 25.169317 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.555

Product Information

• Purity: 95%