2-{[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl}-4-methylphenol

• ChemBase编号: 618345
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(CN2CCN(CC(OC)OC)CC2)c(ccc(c1)C)O
• Canonical SMILES: COC(CN1CCN(CC1)Cc1cc(C)ccc1O)OC
• InChI: InChI=1S/C16H26N2O3/c1-13-4-5-15(19)14(10-13)11-17-6-8-18(9-7-17)12-16(20-2)21-3/h4-5,10,16,19H,6-9,11-12H2,1-3H3
• InChIKey: LPZGKOYRUPYJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl}-4-methylphenol
• IUPAC传统名: 2-{[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl}-4-methylphenol
• 别名: 2-{[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 9.245095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5873224
• LogD (pH = 7.4): 1.1599046
• Log P: 1.8054566
• 摩尔折射率: 84.4975 cm^3
• 极化性: 32.974438 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6