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

• ChemBase编号: 599988
• 分子式: C19H30N2O5
• 平均质量: 366.4519
• 单一同位素质量: 366.21547207
• SMILES: N1(Cc2c(OCC(CN3CCC(CC3)O)O)ccc(c2)OC)CC(C1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CC(C1)O)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C19H30N2O5/c1-25-18-2-3-19(14(8-18)9-21-10-16(23)11-21)26-13-17(24)12-20-6-4-15(22)5-7-20/h2-3,8,15-17,22-24H,4-7,9-13H2,1H3
• InChIKey: OHVGLIXKJKKMDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.974288
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6312232
• LogD (pH = 7.4): -1.4197218
• Log P: -0.49619067
• 摩尔折射率: 99.2265 cm^3
• 极化性: 39.090233 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: -0.12
• LOG S: -0.76
• 极化表面积: 85.63 Å^2
• 可自由旋转的化学键: 8