N,N-dimethyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-amine

• ChemBase编号: 434201
• 分子式: C12H17F3N4
• 平均质量: 274.2853896
• 单一同位素质量: 274.14053122
• SMILES: n1c(C(F)(F)F)nccc1N1CC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H17F3N4/c1-18(2)9-4-3-7-19(8-9)10-5-6-16-11(17-10)12(13,14)15/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: YGVBPKNLOUFZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-amine
• 别名: N,N-dimethyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4676719
• LogD (pH = 7.4): 1.1174833
• Log P: 2.8848624
• 摩尔折射率: 68.3293 cm^3
• 极化性: 24.506794 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: 0.51
• LOG S: -1.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3