1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 459585
• 分子式: C16H22F3N5O2
• 平均质量: 373.3733896
• 单一同位素质量: 373.17255963
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CN2CCOCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C16H22F3N5O2/c1-12-10-13(16(17,18)19)21-15(20-12)24-4-2-23(3-5-24)14(25)11-22-6-8-26-9-7-22/h10H,2-9,11H2,1H3
• InChIKey: WFMHNDNYYVFSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(morpholin-4-yl)ethanone
• 别名: 4-(2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.55161333
• LogD (pH = 7.4): 0.969638
• Log P: 0.9786463
• 摩尔折射率: 90.1149 cm^3
• 极化性: 33.088142 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4