[1-(3-aminobenzoyl)piperidin-4-yl]methanol

• ChemBase ID: 266394
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(N1CCC(CC1)CO)c1cc(N)ccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H18N2O2/c14-12-3-1-2-11(8-12)13(17)15-6-4-10(9-16)5-7-15/h1-3,8,10,16H,4-7,9,14H2
• InChIKey: PEFYGILHXBSXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-aminobenzoyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(3-aminobenzoyl)piperidin-4-yl]methanol
• Synonyms: {1-[(3-aminophenyl)carbonyl]piperidin-4-yl}methanol

Database IDs

• MDL Number: MFCD11101610
• PubChem SID: 164322304
• PubChem CID: 43133118

CALCULATED PROPERTIES

• Acid pKa: 15.467147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21862936
• LogD (pH = 7.4): 0.22094305
• Log P: 0.22097263
• Molar Refractivity: 68.1725 cm^3
• Polarizability: 25.244192 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.385

Product Information

• Purity: 95%