4-methyl-2-[4-(oxane-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 589081
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)C2OCCCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)C1CCCCO1
• InChI: InChI=1S/C16H21F3N4O2/c1-11-10-13(16(17,18)19)21-15(20-11)23-7-5-22(6-8-23)14(24)12-4-2-3-9-25-12/h10,12H,2-9H2,1H3
• InChIKey: DVPCUIQNQRJNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(oxane-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(oxane-2-carbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-[4-(tetrahydro-2H-pyran-2-ylcarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.191406
• LogD (pH = 7.4): 2.1938183
• Log P: 2.193849
• 摩尔折射率: 85.9521 cm^3
• 极化性: 31.564444 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3