2-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 719088
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: N1(c2nccc(C#N)c2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)c1nccc(c1)C#N
• InChI: InChI=1S/C19H18FN3O2/c1-25-17-5-4-14(10-16(17)20)19(24)15-3-2-8-23(12-15)18-9-13(11-21)6-7-22-18/h4-7,9-10,15H,2-3,8,12H2,1H3
• InChIKey: GTTRAGHHPYJBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.225723
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2823267
• LogD (pH = 7.4): 3.282457
• Log P: 3.2824588
• 摩尔折射率: 93.0894 cm^3
• 极化性: 34.566494 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: 2.6
• LOG S: -4.16
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4