2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase编号: 844286
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(nc(c(c1C1CCN(CC1)CCOC)C)c1ccccc1)N)C#N
• Canonical SMILES: COCCN1CCC(CC1)c1c(C#N)c(N)nc(c1C)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-15-19(16-8-10-25(11-9-16)12-13-26-2)18(14-22)21(23)24-20(15)17-6-4-3-5-7-17/h3-7,16H,8-13H2,1-2H3,(H2,23,24)
• InChIKey: ZTFVNEIPJHQRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-6-phenylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.494207
• LogD (pH = 7.4): 2.2504458
• Log P: 3.3648355
• 摩尔折射率: 106.2012 cm^3
• 极化性: 41.29325 Å^3
• 极化表面积: 75.17 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: 3.32
• LOG S: -3.85
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5