4-(4-fluorobenzoyl)piperidine hydrochloride

• ChemBase ID: 9590
• Molecular Formular: C12H15ClFNO
• Molecular Mass: 243.7050032
• Monoisotopic Mass: 243.08262001
• SMILES: c1c(ccc(c1)C(=O)C1CCNCC1)F.Cl
• Canonical SMILES: O=C(c1ccc(cc1)F)C1CCNCC1.Cl
• InChI: InChI=1S/C12H14FNO.ClH/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h1-4,10,14H,5-8H2;1H
• InChIKey: GPKDBZQZPNOBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-fluorobenzoyl)piperidine hydrochloride
• Synonyms: 4-(4-Fluorobenzoyl)piperidine hydrochloride; (4-fluorophenyl)-4-piperidinylmethanone Hydrochloride; p-Fluorophenyl 4-piperidylketone Hydrochloride; 4-(p-Fluorobenzoyl)piperidine hydrochloride; 4-Fluorophenyl 4-piperidinyl Ketone Hydrochloride; p-Fluorophenyl 4-Piperidinyl Ketone Hydrochloride; (4-Fluorophenyl)(piperidin-4-yl)methanone hydrochloride; 4-(4-Fluorobenzoyl)piperidine hydrochloride 97%; 4-(4-Fluorobenzoyl)piperidine hydrochloride; 4-4-氟苯甲酰哌啶 盐酸盐

Database IDs

• CAS Number: 25519-78-2
• EC Number: 247-070-0
• MDL Number: MFCD00044912
• PubChem SID: 160972897
• PubChem CID: 3084438

CALCULATED PROPERTIES

• Acid pKa: 16.647728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4448847
• LogD (pH = 7.4): -0.79010445
• Log P: 1.7771732
• Molar Refractivity: 57.1088 cm^3
• Polarizability: 21.88143 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-224°C; 224-226°C

Safety Information

• Storage Warning: Hygroscopic; Irritant; IRRITANT, MOISTURE SENSITIVE
• TSCA Listed: false; 否

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - F588470

A piperidnyl derivative used in the preparation of antiarrhythmics as well as α1-adrenoceptor and S2-receptor antagonists for circulatory diseases.