2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 408480
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: N1(CC(CO)(CCC1)CCOC)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C16H26N2O4/c1-21-7-5-16(12-19)4-3-6-18(11-16)10-13-8-14(20)15(22-2)9-17-13/h8-9,19H,3-7,10-12H2,1-2H3,(H,17,20)
• InChIKey: NATUEAIFDIXFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}-5-methoxy-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.437689
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8791338
• LogD (pH = 7.4): 0.19160011
• Log P: 0.28079066
• 摩尔折射率: 84.433 cm^3
• 极化性: 33.09248 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.8
• LOG S: 0.51
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 7