pyridin-2-yl({1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl})methanol

• ChemBase编号: 586281
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c17-16(18,19)15-21-8-4-13(22-15)23-9-5-11(6-10-23)14(24)12-3-1-2-7-20-12/h1-4,7-8,11,14,24H,5-6,9-10H2
• InChIKey: AWBQNEVHAHDXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl({1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl})methanol
• IUPAC传统名: pyridin-2-yl({1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl})methanol
• 别名: pyridin-2-yl{1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.552013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.994035
• LogD (pH = 7.4): 3.0430772
• Log P: 3.0437422
• 摩尔折射率: 83.3201 cm^3
• 极化性: 30.45746 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.94
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4