1'-benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine] hydrochloride

• ChemBase ID: 153706
• Molecular Formular: C21H26ClN
• Molecular Mass: 327.89084
• Monoisotopic Mass: 327.17537752
• SMILES: c1ccc(cc1)CN1CCC2(CCCc3c2cccc3)CC1.Cl
• Canonical SMILES: c1ccc(cc1)CN1CCC2(CC1)CCCc1c2cccc1.Cl
• InChI: InChI=1S/C21H25N.ClH/c1-2-7-18(8-3-1)17-22-15-13-21(14-16-22)12-6-10-19-9-4-5-11-20(19)21;/h1-5,7-9,11H,6,10,12-17H2;1H
• InChIKey: ZKKYQWOBXVJKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine] hydrochloride
• IUPAC Traditional name: 1'-benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4'-piperidine] hydrochloride
• Synonyms: 1′-Benzyl-3,4-dihydrospiro-[naphthalene-1-(2H),4′-piperidine]; L-687,384 hydrochloride

Database IDs

• MDL Number: MFCD04040004
• PubChem SID: 162247845; 24278521
• PubChem CID: 11957591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0043662
• LogD (pH = 7.4): 3.7285042
• Log P: 4.980143
• Molar Refractivity: 93.7014 cm^3
• Polarizability: 36.512417 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: insoluble; methanol: soluble15 mg/mL at 60 °C
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... OPRS1(10280)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H25N·HCl

DETAILS

Sigma Aldrich - L8539

Biochem/physiol Actions
σ1 receptor agonist.