1-benzyl-4-(methoxymethyl)-N-phenylpiperidin-4-amine

• ChemBase ID: 161902
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: c1ccc(cc1)NC1(CCN(CC1)Cc1ccccc1)COC
• Canonical SMILES: COCC1(CCN(CC1)Cc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-23-17-20(21-19-10-6-3-7-11-19)12-14-22(15-13-20)16-18-8-4-2-5-9-18/h2-11,21H,12-17H2,1H3
• InChIKey: QBUUEBUUMUYSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(methoxymethyl)-N-phenylpiperidin-4-amine
• IUPAC Traditional name: 1-benzyl-4-(methoxymethyl)-N-phenylpiperidin-4-amine
• Synonyms: 1-Benzyl-4-phenylamino-4-(methoxymethyl)piperidine; 4-(Methoxymethyl)-N-phenyl-1-(phenylmethyl)-4-piperidinamine 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,

Database IDs

• CAS Number: 61380-02-7
• PubChem SID: 162256037
• PubChem CID: 3047724

CALCULATED PROPERTIES

• Acid pKa: 18.808954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.054950263
• LogD (pH = 7.4): 1.5958327
• Log P: 3.0740964
• Molar Refractivity: 97.2486 cm^3
• Polarizability: 37.329594 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B288605

An intermediate in the preparation of Alfentanil and Sufentanil Citrate