benzyl 4-{[(2,4-dichlorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 61731
• Molecular Formular: C20H22Cl2N2O3
• Molecular Mass: 409.30628
• Monoisotopic Mass: 408.10074793
• SMILES: C(=O)(N1CCC(CC1)(CNc1c(cc(cc1)Cl)Cl)O)OCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)NCC1(O)CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H22Cl2N2O3/c21-16-6-7-18(17(22)12-16)23-14-20(26)8-10-24(11-9-20)19(25)27-13-15-4-2-1-3-5-15/h1-7,12,23,26H,8-11,13-14H2
• InChIKey: CYTQOAISVQMEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-{[(2,4-dichlorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-{[(2,4-dichlorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• Synonyms: Benzyl 4-{[(2,4-dichlorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20444427
• PubChem SID: 162027472
• PubChem CID: 56773882

CALCULATED PROPERTIES

• Acid pKa: 14.323229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.48455
• LogD (pH = 7.4): 3.485236
• Log P: 3.4852448
• Molar Refractivity: 108.0018 cm^3
• Polarizability: 41.35125 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%