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

• ChemBase编号: 536089
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C19H32N2O3/c1-4-24-19-11-16(5-6-18(19)23)13-20-8-9-21(12-15(2)3)17(14-20)7-10-22/h5-6,11,15,17,22-23H,4,7-10,12-14H2,1-3H3
• InChIKey: OATRPIFGHCIRBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9899435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91810274
• LogD (pH = 7.4): 0.6236464
• Log P: 1.9352382
• 摩尔折射率: 98.4156 cm^3
• 极化性: 38.490417 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -0.76
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5