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

• ChemBase编号: 323223
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C20H33N3O3/c1-21-8-5-17(6-9-21)23-11-10-22(15-18(23)7-12-24)14-16-13-19(26-2)3-4-20(16)25/h3-4,13,17-18,24-25H,5-12,14-15H2,1-2H3
• InChIKey: JPTCQAJFJZHOOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5326395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0676317
• LogD (pH = 7.4): -1.8139442
• Log P: 0.041604623
• 摩尔折射率: 105.3739 cm^3
• 极化性: 41.127365 Å^3
• 极化表面积: 59.41 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: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -0.01
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 5