2-[1-cyclopentyl-4-(naphthalen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 865369
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1(C(CN(Cc2cc3c(cc2)cccc3)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H30N2O/c25-14-11-22-17-23(12-13-24(22)21-7-3-4-8-21)16-18-9-10-19-5-1-2-6-20(19)15-18/h1-2,5-6,9-10,15,21-22,25H,3-4,7-8,11-14,16-17H2
• InChIKey: IEAFLVFADOKGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclopentyl-4-(naphthalen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-cyclopentyl-4-(naphthalen-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-cyclopentyl-4-(2-naphthylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21652432
• LogD (pH = 7.4): 1.6635195
• Log P: 3.5355656
• Molar Refractivity: 104.3421 cm^3
• Polarizability: 42.247547 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.55
• LOG S: -2.03
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5