2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 779222
• 分子式: C18H15F2N3O
• 平均质量: 327.3280064
• 单一同位素质量: 327.11831856
• SMILES: N1(c2c(C#N)cccn2)CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C18H15F2N3O/c19-14-5-6-16(20)15(9-14)17(24)13-4-2-8-23(11-13)18-12(10-21)3-1-7-22-18/h1,3,5-7,9,13H,2,4,8,11H2
• InChIKey: BHTQZLTZSGYWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[3-(2,5-difluorobenzoyl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.200552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5821261
• LogD (pH = 7.4): 3.582823
• Log P: 3.582832
• 摩尔折射率: 86.8426 cm^3
• 极化性: 31.753326 Å^3
• 极化表面积: 56.99 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: 2.55
• LOG S: -4.03
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 3