methyl 4-[6-amino-5-cyano-4-(piperidin-4-yl)pyridin-2-yl]benzoate

• ChemBase编号: 852368
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(nc(cc1C1CCNCC1)c1ccc(C(=O)OC)cc1)N)C#N
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(C2CCNCC2)c(c(n1)N)C#N
• InChI: InChI=1S/C19H20N4O2/c1-25-19(24)14-4-2-13(3-5-14)17-10-15(12-6-8-22-9-7-12)16(11-20)18(21)23-17/h2-5,10,12,22H,6-9H2,1H3,(H2,21,23)
• InChIKey: YDXDRCNOEWHBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[6-amino-5-cyano-4-(piperidin-4-yl)pyridin-2-yl]benzoate
• IUPAC传统名: methyl 4-[6-amino-5-cyano-4-(piperidin-4-yl)pyridin-2-yl]benzoate
• 别名: methyl 4-(6-amino-5-cyano-4-piperidin-4-ylpyridin-2-yl)benzoate

理论计算性质

JChem

• Acid pKa: 19.57396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7003922
• LogD (pH = 7.4): 0.025669798
• Log P: 2.5188186
• 摩尔折射率: 96.8471 cm^3
• 极化性: 37.70225 Å^3
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.45
• 极化表面积: 101.03 Å^2
• 可自由旋转的化学键: 4