1-(2-hydroxy-3-{4-[(4-hydroxypiperidin-1-yl)methyl]-2-methoxyphenoxy}propyl)piperidin-4-ol

• ChemBase编号: 722313
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: N1(Cc2cc(c(OCC(CN3CCC(CC3)O)O)cc2)OC)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCC(CC1)O
• InChI: InChI=1S/C21H34N2O5/c1-27-21-12-16(13-22-8-4-17(24)5-9-22)2-3-20(21)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: NBZBXPXXTPPLPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0149145
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.363955
• LogD (pH = 7.4): -1.8410342
• Log P: -0.3762712
• 摩尔折射率: 108.9573 cm^3
• 极化性: 42.767128 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: -0.24
• LOG S: -0.86
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 8