2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol

• ChemBase编号: 412942
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C20H32N2O3/c1-2-25-19-9-5-6-16(20(19)24)14-21-11-12-22(17-7-3-4-8-17)18(15-21)10-13-23/h5-6,9,17-18,23-24H,2-4,7-8,10-15H2,1H3
• InChIKey: ZVZOLDDUINORCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol
• IUPAC传统名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol
• 别名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.779119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8296633
• LogD (pH = 7.4): 0.68062913
• Log P: 1.8011262
• 摩尔折射率: 101.0846 cm^3
• 极化性: 39.603004 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -1.56
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5