4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 519504
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: c1(c(N2CC(C(=O)c3c(ccc(c3)F)F)CCC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H17F2N3O2/c1-26-19-15(10-22)17(6-7-23-19)24-8-2-3-12(11-24)18(25)14-9-13(20)4-5-16(14)21/h4-7,9,12H,2-3,8,11H2,1H3
• InChIKey: NCXFARFDWYZVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.215967
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.422325
• LogD (pH = 7.4): 3.425125
• Log P: 3.4251606
• 摩尔折射率: 93.3058 cm^3
• 极化性: 34.304787 Å^3
• 极化表面积: 66.22 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.94
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4