2-[4-(3-chlorophenyl)piperazin-1-yl]cyclopentan-1-ol

• ChemBase ID: 284071
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2C(O)CCC2)CC1
• Canonical SMILES: OC1CCCC1N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H21ClN2O/c16-12-3-1-4-13(11-12)17-7-9-18(10-8-17)14-5-2-6-15(14)19/h1,3-4,11,14-15,19H,2,5-10H2
• InChIKey: FXEQSSDXLIRUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-chlorophenyl)piperazin-1-yl]cyclopentan-1-ol
• IUPAC Traditional name: 2-[4-(3-chlorophenyl)piperazin-1-yl]cyclopentan-1-ol
• Synonyms: 2-[4-(3-chlorophenyl)piperazin-1-yl]cyclopentan-1-ol

Database IDs

• MDL Number: MFCD13234038
• PubChem SID: 180669602
• PubChem CID: 54595856

CALCULATED PROPERTIES

• Acid pKa: 14.59645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.032483913
• LogD (pH = 7.4): 1.7988945
• Log P: 2.8122523
• Molar Refractivity: 79.1162 cm^3
• Polarizability: 30.592546 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.221

Product Information

• Purity: 95%