2-[4-(thian-4-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 496768
• 分子式: C14H19F3N4S
• 平均质量: 332.3876696
• 单一同位素质量: 332.12825229
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCN(CC1)C1CCSCC1)(F)F
• InChI: InChI=1S/C14H19F3N4S/c15-14(16,17)12-1-4-18-13(19-12)21-7-5-20(6-8-21)11-2-9-22-10-3-11/h1,4,11H,2-3,5-10H2
• InChIKey: VOQUMVJBFJYXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(thian-4-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(thian-4-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25596246
• LogD (pH = 7.4): 2.0270598
• Log P: 2.800044
• 摩尔折射率: 83.2018 cm^3
• 极化性: 30.493355 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.09
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3