4-(5-methylpyridin-2-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase编号: 613386
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: C(c1cc(N2CCC(c3ncc(cc3)C)(CC2)O)ncc1)(F)(F)F
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c1-12-2-3-14(22-11-12)16(24)5-8-23(9-6-16)15-10-13(4-7-21-15)17(18,19)20/h2-4,7,10-11,24H,5-6,8-9H2,1H3
• InChIKey: LLRJRMVVJLNYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2119284
• LogD (pH = 7.4): 2.9609714
• Log P: 2.983824
• 摩尔折射率: 85.3557 cm^3
• 极化性: 31.20199 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2