2-{4-cyclopentyl-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 323940
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: N1(C(CN(CC1)C1CCCC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C19H30N2O/c1-16-6-8-17(9-7-16)14-20-11-12-21(15-19(20)10-13-22)18-4-2-3-5-18/h6-9,18-19,22H,2-5,10-15H2,1H3
• InChIKey: OSTFSPBQJYYILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-cyclopentyl-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-cyclopentyl-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-cyclopentyl-1-(4-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22196057
• LogD (pH = 7.4): 1.2835385
• Log P: 3.0595102
• Molar Refractivity: 92.9331 cm^3
• Polarizability: 36.434227 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: 3.82
• LOG S: -1.98
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5