4-(5-methylpyridin-2-yl)-1-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 361227
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c1(c(nccc1)OCC(F)(F)F)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-14-4-5-16(24-11-14)18(26)6-9-25(10-7-18)12-15-3-2-8-23-17(15)27-13-19(20,21)22/h2-5,8,11,26H,6-7,9-10,12-13H2,1H3
• InChIKey: SXTKPRMDERGBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8315951
• LogD (pH = 7.4): 2.43491
• Log P: 2.7367535
• 摩尔折射率: 95.4094 cm^3
• 极化性: 35.95525 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.06
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5