2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 786221
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(c2nccc(C#N)c2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1nccc(c1)C#N
• InChI: InChI=1S/C20H21N3O3/c1-25-17-6-5-15(11-18(17)26-2)20(24)16-4-3-9-23(13-16)19-10-14(12-21)7-8-22-19/h5-8,10-11,16H,3-4,9,13H2,1-2H3
• InChIKey: SYJWKCLSMCKGLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.311617
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9819536
• LogD (pH = 7.4): 2.982084
• Log P: 2.9820857
• 摩尔折射率: 99.3362 cm^3
• 极化性: 37.40856 Å^3
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.27
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 5