6-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 651517
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(c2nc(C#N)ccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C20H21N3O3/c1-25-17-9-8-14(11-18(17)26-2)20(24)15-5-4-10-23(13-15)19-7-3-6-16(12-21)22-19/h3,6-9,11,15H,4-5,10,13H2,1-2H3
• InChIKey: WDODGZWHOQEXCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.311615
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3677208
• LogD (pH = 7.4): 3.3679333
• Log P: 3.367936
• 摩尔折射率: 98.9642 cm^3
• 极化性: 37.414536 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: 2.74
• LOG S: -4.37
• 极化表面积: 75.45 Å^2
• 可自由旋转的化学键: 5