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

• ChemBase编号: 389363
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C20H32N2O2/c1-15-11-17(12-16(2)20(15)24)13-21-8-9-22(18-5-3-4-6-18)19(14-21)7-10-23/h11-12,18-19,23-24H,3-10,13-14H2,1-2H3
• InChIKey: CKDXQVALOJRKPH-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-dimethylphenol
• IUPAC传统名: 4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,6-dimethylphenol
• 别名: 4-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.262081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.061685834
• LogD (pH = 7.4): 1.3593606
• Log P: 2.9816449
• 摩尔折射率: 99.9552 cm^3
• 极化性: 38.781075 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -1.52
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5