2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 446030
• 分子式: C12H16F3N3S
• 平均质量: 291.3357496
• 单一同位素质量: 291.10170319
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3S/c1-19-8-9-3-6-18(7-4-9)11-16-5-2-10(17-11)12(13,14)15/h2,5,9H,3-4,6-8H2,1H3
• InChIKey: MBDAHCPZNXKLBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[(methylthio)methyl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.516798
• LogD (pH = 7.4): 3.5172968
• Log P: 3.517303
• 摩尔折射率: 71.9205 cm^3
• 极化性: 26.037413 Å^3
• 极化表面积: 29.02 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: 2
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.57
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4