6-methyl-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 556313
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: c1(N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H18F3N3O/c1-13-4-5-15(11-24)19(25-13)26-10-2-3-16(12-26)18(27)14-6-8-17(9-7-14)20(21,22)23/h4-9,16H,2-3,10,12H2,1H3
• InChIKey: YNDIUTHGEYESGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.225681
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3028655
• LogD (pH = 7.4): 4.306599
• Log P: 4.306647
• 摩尔折射率: 96.975 cm^3
• 极化性: 35.174805 Å^3
• 极化表面积: 56.99 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: 0
• Log P: 4.18
• LOG S: -5.76
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 3