2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 340371
• 分子式: C17H17F3N6
• 平均质量: 362.3522896
• 单一同位素质量: 362.14667923
• SMILES: c1(N2CCN(c3c(C#N)cccn3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H17F3N6/c18-17(19,20)5-3-14-4-7-23-16(24-14)26-10-8-25(9-11-26)15-13(12-21)2-1-6-22-15/h1-2,4,6-7H,3,5,8-11H2
• InChIKey: UBMGZBMTXBHWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.263784
• LogD (pH = 7.4): 3.2741885
• Log P: 3.2743227
• 摩尔折射率: 92.1264 cm^3
• 极化性: 32.747135 Å^3
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.12
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 4