2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)pyridine-3-carbonitrile

• ChemBase编号: 818687
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: C(c1cnc(N2CC(Nc3c(C#N)cccn3)CCC2)cc1)(F)(F)F
• Canonical SMILES: N#Cc1cccnc1NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N5/c18-17(19,20)13-5-6-15(23-10-13)25-8-2-4-14(11-25)24-16-12(9-21)3-1-7-22-16/h1,3,5-7,10,14H,2,4,8,11H2,(H,22,24)
• InChIKey: BLGNZGRHSQRGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)pyridine-3-carbonitrile
• 别名: 2-({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.10196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1195452
• LogD (pH = 7.4): 3.305846
• Log P: 3.3088682
• 摩尔折射率: 89.9891 cm^3
• 极化性: 31.810102 Å^3
• 极化表面积: 64.84 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.28
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3