5-methoxy-2-{[2-(trifluoromethyl)morpholin-4-yl]methyl}pyridin-4-ol

• ChemBase编号: 361682
• 分子式: C12H15F3N2O3
• 平均质量: 292.2543096
• 单一同位素质量: 292.10347701
• SMILES: C(C1CN(Cc2ncc(c(c2)O)OC)CCO1)(F)(F)F
• Canonical SMILES: COc1cnc(cc1O)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O3/c1-19-10-5-16-8(4-9(10)18)6-17-2-3-20-11(7-17)12(13,14)15/h4-5,11H,2-3,6-7H2,1H3,(H,16,18)
• InChIKey: HRIZMLGTGVUULJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.409779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1040592
• LogD (pH = 7.4): 1.1129906
• Log P: 1.1135683
• 摩尔折射率: 64.5605 cm^3
• 极化性: 24.564953 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: -1.1
• LOG S: 0.53
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4