1-(3-aminobenzoyl)piperidin-4-ol

• ChemBase ID: 267401
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(N1CCC(CC1)O)c1cc(N)ccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H16N2O2/c13-10-3-1-2-9(8-10)12(16)14-6-4-11(15)5-7-14/h1-3,8,11,15H,4-7,13H2
• InChIKey: YHDICOKYAMILRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminobenzoyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-aminobenzoyl)piperidin-4-ol
• Synonyms: 1-[(3-aminophenyl)carbonyl]piperidin-4-ol

Database IDs

• MDL Number: MFCD09738889
• PubChem SID: 164323311
• PubChem CID: 16792092

CALCULATED PROPERTIES

• Acid pKa: 15.177556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24197075
• LogD (pH = 7.4): -0.2396577
• Log P: -0.23962812
• Molar Refractivity: 63.3545 cm^3
• Polarizability: 23.406391 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -1.004

Product Information

• Purity: 95%