N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-(2H5)phenylpropanamide

• ChemBase ID: 156454
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1ccc(cc1)N(C1CCN(CC1)CCc1ccc(cc1)O)C(=O)CC
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O2/c1-2-22(26)24(19-6-4-3-5-7-19)20-13-16-23(17-14-20)15-12-18-8-10-21(25)11-9-18/h3-11,20,25H,2,12-17H2,1H3
• InChIKey: LCMFYINHURKMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-(^2H₅)phenylpropanamide
• IUPAC Traditional name: N-{1-[2-(4-hydroxyphenyl)ethyl]piperidin-4-yl}-N-(^2H₅)phenylpropanamide
• Synonyms: N-Phenyl-d5-N-[1-(2-(4-hydroxyphenyl)ethyl)-4-piperidinyl]propionamide; 4-Hydroxyfentanyl-(phenyl-d5); 4-羟基芬太尼-苯基-d5

Database IDs

• CAS Number: 1173022-71-3
• MDL Number: MFCD08702790
• PubChem SID: 162250592
• PubChem CID: 71312323

CALCULATED PROPERTIES

• Acid pKa: 10.265357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5334683
• LogD (pH = 7.4): 2.255871
• Log P: 3.330571
• Molar Refractivity: 105.4634 cm^3
• Polarizability: 40.897022 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-42/43
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H317-H330-H334
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 357.42 by atom % calculation
• Empirical Formula (Hill Notation): C22H23D5N2O2