3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride

• ChemBase ID: 131157
• Molecular Formular: C25H28Cl2N2O
• Molecular Mass: 443.40862
• Monoisotopic Mass: 442.15786889
• SMILES: c1ccc(cc1)C(c1ccccc1)C(CN1CCN(CC1)c1cccc(c1)Cl)O.Cl
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CC(C(c1ccccc1)c1ccccc1)O.Cl
• InChI: InChI=1S/C25H27ClN2O.ClH/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-13,18,24-25,29H,14-17,19H2;1H
• InChIKey: KQGJIKWDFWLCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride
• IUPAC Traditional name: 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride
• Synonyms: 4-(3-Chlorophenyl)-α-(diphenylmethyl)-1-piperazineethanol hydrochloride; BRL 15572

Database IDs

• MDL Number: MFCD09878288
• PubChem SID: 24278091; 162225435
• PubChem CID: 11957475

CALCULATED PROPERTIES

• Acid pKa: 14.383756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6024477
• LogD (pH = 7.4): 4.3648057
• Log P: 5.41403
• Molar Refractivity: 121.2382 cm^3
• Polarizability: 46.769566 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble5 mg/mL (with heating)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36-45

Pharmacology Properties

• Gene Information: human ... HTR1D(3352)

DETAILS

Sigma Aldrich - B9929

Biochem/physiol Actions
Potent and selective 5-HT1D serotonin receptor antagonist.