methyl 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoate

• ChemBase ID: 286025
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(c1ccc(CN2CCC(CC2)CO)cc1)OC
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C15H21NO3/c1-19-15(18)14-4-2-12(3-5-14)10-16-8-6-13(11-17)7-9-16/h2-5,13,17H,6-11H2,1H3
• InChIKey: PYBPXBBOZFWVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoate

Database IDs

• MDL Number: MFCD12622259
• PubChem SID: 180671556
• PubChem CID: 43246171

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1814171
• LogD (pH = 7.4): 0.5692348
• Log P: 1.6967798
• Molar Refractivity: 75.1683 cm^3
• Polarizability: 29.049913 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%