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

• ChemBase编号: 570204
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C20H32N2O3/c1-2-25-20-13-16(7-8-19(20)24)14-21-10-11-22(17-5-3-4-6-17)18(15-21)9-12-23/h7-8,13,17-18,23-24H,2-6,9-12,14-15H2,1H3
• InChIKey: FIJDKEZRUWTUPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.010686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85512614
• LogD (pH = 7.4): 0.6220873
• Log P: 2.0302055
• 摩尔折射率: 101.0846 cm^3
• 极化性: 39.602768 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: 3.09
• LOG S: -1.19
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5