4-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperazin-2-one

• ChemBase编号: 501190
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: c1(CN2CC(=O)NCC2)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCNC(=O)C1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C20H31N3O5/c1-27-18-2-3-19(15(10-18)11-23-9-6-21-20(26)13-23)28-14-17(25)12-22-7-4-16(24)5-8-22/h2-3,10,16-17,24-25H,4-9,11-14H2,1H3,(H,21,26)
• InChIKey: HQNKNRPCPMQDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperazin-2-one
• IUPAC传统名: 4-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperazin-2-one
• 别名: 4-{2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxybenzyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.554942
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8353126
• LogD (pH = 7.4): -1.8875674
• Log P: -0.97113895
• 摩尔折射率: 106.0675 cm^3
• 极化性: 41.530846 Å^3
• 极化表面积: 94.5 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: 7
• 质子供体: 3
• Log P: -1.23
• LOG S: -2.33
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 8