4-(5-methylpyridin-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase编号: 626513
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: c1(c(N2CCC(c3ncc(cc3)C)(CC2)O)nccc1)C(F)(F)F
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c1-12-4-5-14(22-11-12)16(24)6-9-23(10-7-16)15-13(17(18,19)20)3-2-8-21-15/h2-5,8,11,24H,6-7,9-10H2,1H3
• InChIKey: RRVULVNSMFLKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.580797
• LogD (pH = 7.4): 2.9769046
• Log P: 2.983824
• 摩尔折射率: 85.3557 cm^3
• 极化性: 31.203587 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: 2.91
• LOG S: -4.14
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2