6-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 571847
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: N1(c2nc(C#N)ccc2)CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C19H18FN3O2/c1-25-17-8-7-13(10-16(17)20)19(24)14-4-3-9-23(12-14)18-6-2-5-15(11-21)22-18/h2,5-8,10,14H,3-4,9,12H2,1H3
• InChIKey: DRCDKXQLNUACGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.225721
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.668094
• LogD (pH = 7.4): 3.6683064
• Log P: 3.6683092
• 摩尔折射率: 92.7174 cm^3
• 极化性: 34.57237 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: 2.71
• LOG S: -4.25
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4