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

• ChemBase编号: 693963
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H32N2O4/c1-25-18-11-15(12-19(26-2)20(18)24)13-21-8-9-22(16-5-3-4-6-16)17(14-21)7-10-23/h11-12,16-17,23-24H,3-10,13-14H2,1-2H3
• InChIKey: JQTQMHYQGPAELU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.595558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3513882
• LogD (pH = 7.4): 0.14819267
• Log P: 1.3541783
• 摩尔折射率: 102.7992 cm^3
• 极化性: 40.28242 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -0.61
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 5