3-[(3S)-1-propylpiperidin-3-yl]phenol hydrochloride

• ChemBase ID: 132067
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: CCCN1CCC[C@H](C1)c1cccc(c1)O.Cl
• Canonical SMILES: CCCN1CCC[C@H](C1)c1cccc(c1)O.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12;/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3;1H/t13-;/m1./s1
• InChIKey: NRHUDETYKUBQJT-BTQNPOSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-1-propylpiperidin-3-yl]phenol hydrochloride
• IUPAC Traditional name: 3-[(3S)-1-propylpiperidin-3-yl]phenol hydrochloride
• Synonyms: S-(-)-3-PPP; (S)-(-)-3-(3-Hydroxyphenyl)-N-propylpiperidine hydrochloride; Preclamol; 丙克拉莫; (S)-(-)-3-(3-羟基苯基)-N-丙基哌啶 盐酸盐

Database IDs

• CAS Number: 88768-67-6
• MDL Number: MFCD00069366
• PubChem SID: 24277940; 162226344
• PubChem CID: 11957669

CALCULATED PROPERTIES

• Acid pKa: 10.280098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2470566
• LogD (pH = 7.4): 1.0989674
• Log P: 2.67092
• Molar Refractivity: 67.9502 cm^3
• Polarizability: 26.406725 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: slightly soluble (Solutions should be freshly prepared.); H2O: soluble150 mg/mL (Solutions should be freshly prepared.)
• Apperance: white solid

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 ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H21NO · HCl

DETAILS

Sigma Aldrich - P103

Biochem/physiol Actions
Dopamine autoreceptor agonist; postsynaptic dopamine receptor antagonist.
Legal Information
Sold with the permission of Astra Pharmaceutical Co.