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

• ChemBase编号: 419214
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C24H34N2O3/c1-2-29-24-17-21(10-11-23(24)28)18-25-14-15-26(22(19-25)12-16-27)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22,27-28H,2,6,9,12-16,18-19H2,1H3
• InChIKey: DATHGOZEUOUFEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.951282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47197992
• LogD (pH = 7.4): 2.1544204
• Log P: 3.290655
• 摩尔折射率: 118.64 cm^3
• 极化性: 46.17939 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.18
• LOG S: -2.33
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8