N-{[1-(4-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase编号: 405668
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)NCC2CN(c3nccc(C#N)c3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)CNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H24N4O3/c1-27-18-7-3-6-17(20(18)28-2)21(26)24-13-16-5-4-10-25(14-16)19-11-15(12-22)8-9-23-19/h3,6-9,11,16H,4-5,10,13-14H2,1-2H3,(H,24,26)
• InChIKey: XLUOEXLOEKCGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[1-(4-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• 别名: N-{[1-(4-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.821177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3849926
• LogD (pH = 7.4): 2.3851821
• Log P: 2.3851848
• 摩尔折射率: 107.5065 cm^3
• 极化性: 40.200058 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.41
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 6