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

• ChemBase编号: 641054
• 分子式: C14H19F3N4O2
• 平均质量: 332.3214696
• 单一同位素质量: 332.14601053
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c15-14(16,17)11-9-21(7-8-23-11)13-18-4-1-12(19-13)20-5-2-10(22)3-6-20/h1,4,10-11,22H,2-3,5-9H2
• InChIKey: BHSDJWDWOURQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{2-[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): 0.51756895
• LogD (pH = 7.4): 1.545348
• Log P: 1.6534892
• 摩尔折射率: 79.7581 cm^3
• 极化性: 28.564062 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: 1.67
• LOG S: -3.05
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3