1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol; methanesulfonic acid

• ChemBase ID: 130710
• Molecular Formular: C21H29NO4S
• Molecular Mass: 391.52426
• Monoisotopic Mass: 391.18172941
• SMILES: CS(=O)(=O)O.c1ccc(cc1)C(CCN1CCCCC1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)CCN1CCCCC1.CS(=O)(=O)O
• InChI: InChI=1S/C20H25NO.CH4O3S/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;1-5(2,3)4/h1-2,4-7,10-13,22H,3,8-9,14-17H2;1H3,(H,2,3,4)
• InChIKey: VNJHUUNVDMYCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol; methanesulfonic acid
• IUPAC Traditional name: methanesulfonic acid; pridinol
• Synonyms: Pridinol methanesulfonate salt; α,α-Diphenyl-1-piperidinepropanol Methanesulfonate; 3-Piperidino-1,1-diphenyl-1-propanol Methanesulfonate; Konlax; Loxeen; Lyseen; Mitanoline; Pridinol Mesylate; Pridinol Methanesulfonate; Pridinol Methanesulfonate Salt; α,α-二苯基-1-哌啶丙醇; 普立地诺 甲磺酸盐

Database IDs

• CAS Number: 6856-31-1
• EC Number: 229-953-2
• MDL Number: MFCD00079241
• PubChem SID: 24898539; 162224988
• PubChem CID: 165542

CALCULATED PROPERTIES

• Acid pKa: 13.359621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36651933
• LogD (pH = 7.4): 1.7706422
• Log P: 3.7041557
• Molar Refractivity: 92.2738 cm^3
• Polarizability: 36.12638 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Sparingly Sol. in Water
• Apperance: White to Off-White Solid
• Melting Point: 155-158°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Grade: analytical standard, for drug analysis
• Salt Data: methanesulfonat

DETAILS

Sigma Aldrich - P4419

Biochem/physiol Actions
抗帕金森病

Toronto Research Chemicals - P715000

Used as an antiparkinsonian agent and as an anticholinergic.

REFERENCES

• Duperray, B., et al.: Eur. J. Drug Metab. Pharmacokinet., 2, 121 (1977)