4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)piperidin-4-ol

• ChemBase ID: 127993
• Molecular Formular: C20H21ClN2O
• Molecular Mass: 340.84654
• Monoisotopic Mass: 340.13424098
• SMILES: OC1(CCN(CC1)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
• InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)piperidin-4-ol
• Synonyms: L-741,626; (±)-3-[4-(4-Chlorophenyl)-4-hydroxypiperidinyl]methylindole; L-741,626

Database IDs

• CAS Number: 81226-60-0
• MDL Number: MFCD00953632
• PubChem SID: 24278529; 162222309
• PubChem CID: 133633
• Wikipedia Title: L-741,626

CALCULATED PROPERTIES

• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.960594
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3630211
• LogD (pH = 7.4): 1.9370849
• Log P: 3.5837507
• Molar Refractivity: 98.7185 cm^3
• Polarizability: 39.473606 Å^3

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL; ethanol: soluble24 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

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

Pharmacology Properties

• Gene Information: human ... DRD2(1813), DRD3(1814), DRD4(1815)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - L135

Biochem/physiol Actions
Selective D2 dopamine receptor antagonist.