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

• ChemBase编号: 337031
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2c(OC)cccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCc2ccccc2OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H34N2O5/c1-29-22-6-4-3-5-19(22)15-25-14-18-7-8-23(24(13-18)30-2)31-17-21(28)16-26-11-9-20(27)10-12-26/h3-8,13,20-21,25,27-28H,9-12,14-17H2,1-2H3
• InChIKey: XLTXVCJEUJGFER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04573
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8085184
• LogD (pH = 7.4): -0.31887865
• Log P: 1.4894232
• 摩尔折射率: 121.0141 cm^3
• 极化性: 47.607693 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: 0.64
• LOG S: -2.46
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 9