2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 496455
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-22-16-9-19-14(8-15(16)21)10-20-6-7-23-17(11-20)12-2-4-13(18)5-3-12/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,19,21)
• InChIKey: ABSPSXGZPKKUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.410451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.359945
• LogD (pH = 7.4): 2.4841025
• Log P: 2.48699
• 摩尔折射率: 88.5278 cm^3
• 极化性: 34.714893 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.97
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4