2-[4-(2-methanesulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 756044
• 分子式: C14H21F3N4O2S
• 平均质量: 366.4023496
• 单一同位素质量: 366.13373159
• SMILES: c1(N2CCN(CCS(=O)(=O)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCN(CC1)CCS(=O)(=O)C)(F)F
• InChI: InChI=1S/C14H21F3N4O2S/c1-24(22,23)11-10-20-6-8-21(9-7-20)13-18-5-3-12(19-13)2-4-14(15,16)17/h3,5H,2,4,6-11H2,1H3
• InChIKey: FQBIWDAKVCZZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methanesulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(2-methanesulfonylethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-{4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5822103
• LogD (pH = 7.4): 0.82583356
• Log P: 0.8300137
• 摩尔折射率: 85.8171 cm^3
• 极化性: 32.409103 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.82
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6