4-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine

• ChemBase编号: 755163
• 分子式: C16H22F3N5O2
• 平均质量: 373.3733896
• 单一同位素质量: 373.17255963
• SMILES: C(=O)(N1CCN(c2nc(ccn2)CCC(F)(F)F)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H22F3N5O2/c17-16(18,19)3-1-13-2-4-20-14(21-13)22-5-7-23(8-6-22)15(25)24-9-11-26-12-10-24/h2,4H,1,3,5-12H2
• InChIKey: FIVXQOQYOWZAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine
• 别名: 4-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2628615
• LogD (pH = 7.4): 1.2723986
• Log P: 1.2725216
• 摩尔折射率: 89.5655 cm^3
• 极化性: 32.745476 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 1.32
• LOG S: -3.05
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3