benzyl 4-{[(3,4-dimethoxyphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 61846
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: C(=O)(N1CCC(CC1)(CNc1cc(c(cc1)OC)OC)O)OCc1ccccc1
• Canonical SMILES: COc1cc(NCC2(O)CCN(CC2)C(=O)OCc2ccccc2)ccc1OC
• InChI: InChI=1S/C22H28N2O5/c1-27-19-9-8-18(14-20(19)28-2)23-16-22(26)10-12-24(13-11-22)21(25)29-15-17-6-4-3-5-7-17/h3-9,14,23,26H,10-13,15-16H2,1-2H3
• InChIKey: JIURRPJXPXVRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-{[(3,4-dimethoxyphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-{[(3,4-dimethoxyphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• Synonyms: Benzyl 4-{[(3,4-dimethoxyphenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20921586
• PubChem SID: 162027585
• PubChem CID: 66545180

CALCULATED PROPERTIES

• Acid pKa: 14.323294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8823985
• LogD (pH = 7.4): 1.9607166
• Log P: 1.9618129
• Molar Refractivity: 111.3186 cm^3
• Polarizability: 42.632507 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%