6-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)pyridine-3-carbonitrile

• ChemBase编号: 702882
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: C(c1cnc(N2CC(Nc3ncc(C#N)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: N#Cc1ccc(nc1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N5/c18-17(19,20)13-4-6-16(23-10-13)25-7-1-2-14(11-25)24-15-5-3-12(8-21)9-22-15/h3-6,9-10,14H,1-2,7,11H2,(H,22,24)
• InChIKey: BFZOYICBUFEIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 6-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)pyridine-3-carbonitrile
• 别名: 6-({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.547077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1201813
• LogD (pH = 7.4): 3.305854
• Log P: 3.3088682
• 摩尔折射率: 89.9891 cm^3
• 极化性: 31.808315 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: 3.99
• LOG S: -5.41
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3