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

• ChemBase编号: 445730
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C21H35N3O3/c1-3-27-20-6-4-5-17(21(20)26)15-23-12-13-24(19(16-23)9-14-25)18-7-10-22(2)11-8-18/h4-6,18-19,25-26H,3,7-16H2,1-2H3
• InChIKey: HVMBGDUMKFVZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.576707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.73371
• LogD (pH = 7.4): -1.4773058
• Log P: 0.4052864
• 摩尔折射率: 110.1225 cm^3
• 极化性: 42.971985 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -0.45
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 5