N-(6-cyanopyridin-3-yl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 400224
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(Cc2ccc(C(=O)Nc3cnc(C#N)cc3)cc2)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1ccc(cc1)C(=O)Nc1ccc(nc1)C#N
• InChI: InChI=1S/C21H24N4O2/c22-13-18-8-9-19(14-23-18)24-21(27)17-6-4-16(5-7-17)15-25-11-2-1-3-20(25)10-12-26/h4-9,14,20,26H,1-3,10-12,15H2,(H,24,27)
• InChIKey: XBOBAHYSOUABPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• 别名: N-(6-cyanopyridin-3-yl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.68964666
• Log P: 2.3107924
• 摩尔折射率: 106.2968 cm^3
• 极化性: 40.019695 Å^3
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.301334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8971375

Provided by Chembridge

• Log P: 2.51
• LOG S: -4.27
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2