N-{[1-(6-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 540404
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(c2nc(C#N)ccc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C21H24N4O3/c1-27-18-8-2-3-9-19(18)28-15-21(26)23-13-16-6-5-11-25(14-16)20-10-4-7-17(12-22)24-20/h2-4,7-10,16H,5-6,11,13-15H2,1H3,(H,23,26)
• InChIKey: HYTHMPQJPKACPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(6-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-{[1-(6-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• 别名: N-{[1-(6-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.977383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.591129
• LogD (pH = 7.4): 2.5914316
• Log P: 2.5914354
• 摩尔折射率: 105.9629 cm^3
• 极化性: 40.419132 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.03
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 7