2-ethoxy-6-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenol

• ChemBase编号: 347884
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(Cc2c(c(OCC)ccc2)O)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C16H26N2O3/c1-3-21-15-6-4-5-13(16(15)20)11-18-9-8-17(2)14(12-18)7-10-19/h4-6,14,19-20H,3,7-12H2,1-2H3
• InChIKey: RQCVDUCGOYMAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3280735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8096611
• LogD (pH = 7.4): -0.073772535
• Log P: 0.7145759
• 摩尔折射率: 84.6714 cm^3
• 极化性: 32.96429 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 1.66
• LOG S: -0.36
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4