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

• ChemBase编号: 607708
• 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)CC2OCCNC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CC1OCCNC1
• InChI: InChI=1S/C16H22F3N5O2/c1-11-8-13(16(17,18)19)22-15(21-11)24-5-3-23(4-6-24)14(25)9-12-10-20-2-7-26-12/h8,12,20H,2-7,9-10H2,1H3
• InChIKey: PCFWCHHULFZMRA-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-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(morpholin-2-yl)ethanone
• 别名: 2-(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: 1
• LogD (pH = 5.5): -1.8767616
• LogD (pH = 7.4): -0.18551978
• Log P: 0.89237815
• 摩尔折射率: 89.1898 cm^3
• 极化性: 33.088142 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 0.7
• LOG S: -2.52
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4