1-{6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 433786
• 分子式: C14H19F3N4O2
• 平均质量: 332.3214696
• 单一同位素质量: 332.14601053
• SMILES: c1(N2CC(C(F)(F)F)OCC2)cc(N2CCC(CC2)O)ncn1
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c15-14(16,17)11-8-21(5-6-23-11)13-7-12(18-9-19-13)20-3-1-10(22)2-4-20/h7,9-11,22H,1-6,8H2
• InChIKey: WVDKLLKRLNCDEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28349808
• LogD (pH = 7.4): 1.4604357
• Log P: 1.5691607
• 摩尔折射率: 80.1256 cm^3
• 极化性: 28.56025 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.16
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3