1-[2-hydroxy-3-(4-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol

• ChemBase编号: 391289
• 分子式: C21H36N2O5
• 平均质量: 396.52094
• 单一同位素质量: 396.26242226
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(CO)(C)C)OC)O)CCC(CC1)O
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OC)OCC(CN1CCC(CC1)O)O)(C)C
• InChI: InChI=1S/C21H36N2O5/c1-21(2,15-24)14-22-11-16-4-5-19(20(10-16)27-3)28-13-18(26)12-23-8-6-17(25)7-9-23/h4-5,10,17-18,22,24-26H,6-9,11-15H2,1-3H3
• InChIKey: MVGIACNTDXTMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}-2-methoxyphenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0080805
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -5.488379
• LogD (pH = 7.4): -2.4410985
• Log P: 0.26415417
• 摩尔折射率: 109.8553 cm^3
• 极化性: 43.491043 Å^3
• 极化表面积: 94.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 0.09
• LOG S: -1.36
• 极化表面积: 94.42 Å^2
• 可自由旋转的化学键: 10