1-({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 427884
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C21H34N2O5/c1-27-19-5-4-17(13-23-10-6-21(26,16-24)7-11-23)20(12-19)28-15-18(25)14-22-8-2-3-9-22/h4-5,12,18,24-26H,2-3,6-11,13-16H2,1H3
• InChIKey: SYICEDFUXOJZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxybenzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.621511
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.160621
• LogD (pH = 7.4): -1.8965571
• Log P: -0.05486661
• 摩尔折射率: 108.9559 cm^3
• 极化性: 42.76584 Å^3
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.42
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 9