N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 426269
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(N2CCC(NC(=O)COc3c(c(ccc3C)C)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C22H26N4O2/c1-15-6-7-16(2)21(17(15)3)28-14-20(27)25-19-8-11-26(12-9-19)22-18(13-23)5-4-10-24-22/h4-7,10,19H,8-9,11-12,14H2,1-3H3,(H,25,27)
• InChIKey: CQUFLHMEZYTIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.137874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.400435
• LogD (pH = 7.4): 3.4013515
• Log P: 3.4013631
• 摩尔折射率: 110.2761 cm^3
• 极化性: 41.339287 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.9
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5