1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-4-phenylbutan-1-one

• ChemBase ID: 537208
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(C(CN(C(=O)CCCc2ccccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-16-13-20-17-22(14-15-23(20)19-10-4-5-11-19)21(25)12-6-9-18-7-2-1-3-8-18/h1-3,7-8,19-20,24H,4-6,9-17H2
• InChIKey: CFNWDDNYUWTZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-4-phenylbutan-1-one
• Synonyms: 2-[1-cyclopentyl-4-(4-phenylbutanoyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15050493
• LogD (pH = 7.4): 1.924545
• Log P: 2.7719872
• Molar Refractivity: 101.4744 cm^3
• Polarizability: 39.853485 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.46
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7