1-[2-hydroxy-3-(4-methoxy-2-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 603313
• 分子式: C21H36N2O5
• 平均质量: 396.52094
• 单一同位素质量: 396.26242226
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCC(OC)(C)C
• Canonical SMILES: COC(CNCc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O)(C)C
• InChI: InChI=1S/C21H36N2O5/c1-21(2,27-4)15-22-12-16-11-19(26-3)5-6-20(16)28-14-18(25)13-23-9-7-17(24)8-10-23/h5-6,11,17-18,22,24-25H,7-10,12-15H2,1-4H3
• InChIKey: ZTBWPYPYBOGNBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045882
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.034702
• LogD (pH = 7.4): -1.6586573
• Log P: 0.5727975
• 摩尔折射率: 110.0388 cm^3
• 极化性: 43.560673 Å^3
• 极化表面积: 83.42 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: 3
• Log P: 0.65
• LOG S: -1.43
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 9