piperidin-3-yl 4-methoxybenzoate hydrochloride

• ChemBase ID: 45735
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(OC1CNCCC1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)OC1CCCNC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-16-11-6-4-10(5-7-11)13(15)17-12-3-2-8-14-9-12;/h4-7,12,14H,2-3,8-9H2,1H3;1H
• InChIKey: SYMZYFPOVJMPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-yl 4-methoxybenzoate hydrochloride
• IUPAC Traditional name: piperidin-3-yl 4-methoxybenzoate hydrochloride
• Synonyms: 3-Piperidinyl 4-methoxybenzoate hydrochloride

Database IDs

• MDL Number: MFCD13559754
• PubChem SID: 162050498
• PubChem CID: 53409778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2067066
• LogD (pH = 7.4): 0.07231617
• Log P: 1.9202126
• Molar Refractivity: 64.4821 cm^3
• Polarizability: 25.42994 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false