2-{1-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 500363
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C20H32N2O3/c1-24-19-7-8-20(25-2)16(13-19)14-21-10-11-22(17-5-3-4-6-17)18(15-21)9-12-23/h7-8,13,17-18,23H,3-6,9-12,14-15H2,1-2H3
• InChIKey: YMORHGGMGCBRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-cyclopentyl-4-(2,5-dimethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 39.672928 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0177976
• LogD (pH = 7.4): 0.5262278
• Log P: 2.2307463
• Molar Refractivity: 100.8183 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -1.19