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

• ChemBase编号: 557272
• 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)CNCCc2ccc(cc2)O)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)O)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H34N2O5/c1-30-24-14-19(15-25-11-8-18-2-5-20(27)6-3-18)4-7-23(24)31-17-22(29)16-26-12-9-21(28)10-13-26/h2-7,14,21-22,25,27-29H,8-13,15-17H2,1H3
• InChIKey: MBSOYIQGJJBUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3837
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.18002
• LogD (pH = 7.4): -1.404771
• Log P: 1.2678648
• 摩尔折射率: 121.2868 cm^3
• 极化性: 47.461445 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: 0.99
• LOG S: -2.48
• 极化表面积: 94.42 Å^2
• 可自由旋转的化学键: 10