1-{2-hydroxy-3-[3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 495474
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: n1c(onc1C)CN(Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1)C
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C20H30N4O4/c1-15-21-20(28-22-15)13-23(2)11-16-4-3-5-19(10-16)27-14-18(26)12-24-8-6-17(25)7-9-24/h3-5,10,17-18,25-26H,6-9,11-14H2,1-2H3
• InChIKey: OEPBTFGLXLZYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045899
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.934214
• LogD (pH = 7.4): -0.319648
• Log P: 0.64474356
• 摩尔折射率: 107.9499 cm^3
• 极化性: 41.3093 Å^3
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.78
• 极化表面积: 95.09 Å^2
• 可自由旋转的化学键: 9