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

• ChemBase编号: 749560
• 分子式: C23H38N2O5
• 平均质量: 422.55822
• 单一同位素质量: 422.27807233
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCC1(O)CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CNCC1(O)CCCCC1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H38N2O5/c1-29-21-5-6-22(30-16-20(27)15-25-11-7-19(26)8-12-25)18(13-21)14-24-17-23(28)9-3-2-4-10-23/h5-6,13,19-20,24,26-28H,2-4,7-12,14-17H2,1H3
• InChIKey: GUMOXUSRAUAGED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.893196
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.7227635
• LogD (pH = 7.4): -1.4153374
• Log P: 0.95555854
• 摩尔折射率: 117.1344 cm^3
• 极化性: 46.442383 Å^3
• 极化表面积: 94.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 1.34
• LOG S: -1.96
• 极化表面积: 94.42 Å^2
• 可自由旋转的化学键: 9