1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidin-4-ol

• ChemBase编号: 468628
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: c1(CN2CCC(CC2)O)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)O)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H34N2O5/c1-27-20-2-3-21(16(12-20)13-22-8-4-17(24)5-9-22)28-15-19(26)14-23-10-6-18(25)7-11-23/h2-3,12,17-19,24-26H,4-11,13-15H2,1H3
• InChIKey: KINMOBZSRUFFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidin-4-ol
• 别名: 1-(2-hydroxy-3-{2-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenoxy}propyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.015056
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.1441526
• LogD (pH = 7.4): -1.7021158
• Log P: -0.3762712
• 摩尔折射率: 108.9573 cm^3
• 极化性: 42.764946 Å^3
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.1
• LOG S: -0.98
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 8