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

• ChemBase编号: 846643
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)C2CCOCC2)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)C1CCOCC1)C
• InChI: InChI=1S/C18H25F3N4O2/c1-12(2)14-11-15(18(19,20)21)23-17(22-14)25-7-5-24(6-8-25)16(26)13-3-9-27-10-4-13/h11-13H,3-10H2,1-2H3
• InChIKey: RJACJNXLFGGGHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9690652
• LogD (pH = 7.4): 2.9701622
• Log P: 2.9701762
• 摩尔折射率: 95.5635 cm^3
• 极化性: 35.183784 Å^3
• 极化表面积: 58.56 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: 2.84
• LOG S: -4.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4