2-amino-4-[(1Z)-1-cyano-2-(4-methoxyphenyl)eth-1-en-1-yl]-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile

• ChemBase编号: 249913
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(c(nc(c(c1/C(=C/c1ccc(cc1)OC)/C#N)C#N)N)N1CCCCC1)C#N
• Canonical SMILES: COc1ccc(cc1)/C=C(/c1c(C#N)c(N)nc(c1C#N)N1CCCCC1)\C#N
• InChI: InChI=1S/C22H20N6O/c1-29-17-7-5-15(6-8-17)11-16(12-23)20-18(13-24)21(26)27-22(19(20)14-25)28-9-3-2-4-10-28/h5-8,11H,2-4,9-10H2,1H3,(H2,26,27)/b16-11+
• InChIKey: JUXNDZIPTJSQRZ-LFIBNONCSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[(1Z)-1-cyano-2-(4-methoxyphenyl)eth-1-en-1-yl]-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile
• IUPAC传统名: 2-amino-4-[(1Z)-1-cyano-2-(4-methoxyphenyl)eth-1-en-1-yl]-6-(piperidin-1-yl)pyridine-3,5-dicarbonitrile
• 别名: 2-amino-4-[1-cyano-2-(4-methoxyphenyl)vinyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile

登记号

• MDL号: MFCD06385607
• PubChem SID: 164305823
• PubChem CID: 6235519

理论计算性质

• Acid pKa: 18.799335
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6840324
• LogD (pH = 7.4): 3.6840372
• Log P: 3.6840374
• 摩尔折射率: 114.1388 cm^3
• 极化性: 41.2316 Å^3
• 极化表面积: 122.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%