2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine

• ChemBase编号: 816785
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)C2OCCNC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)C1OCCNC1
• InChI: InChI=1S/C15H20F3N5O2/c1-10-8-12(15(16,17)18)21-14(20-10)23-5-3-22(4-6-23)13(24)11-9-19-2-7-25-11/h8,11,19H,2-7,9H2,1H3
• InChIKey: KXHZDEVWMNVHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine
• IUPAC传统名: 2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}morpholine
• 别名: 2-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.97037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3882214
• LogD (pH = 7.4): 0.31058347
• Log P: 0.8075546
• 摩尔折射率: 84.5655 cm^3
• 极化性: 31.281532 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2