3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase编号: 733999
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCNc1cnccc1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C21H28N4O3/c1-25-12-7-18(8-13-25)28-19-6-5-16(14-20(19)27-2)21(26)24-11-10-23-17-4-3-9-22-15-17/h3-6,9,14-15,18,23H,7-8,10-13H2,1-2H3,(H,24,26)
• InChIKey: WPVYWTRGLOMURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC传统名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• 别名: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(pyridin-3-ylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.687325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2909346
• LogD (pH = 7.4): -0.26033145
• Log P: 0.81585234
• 摩尔折射率: 110.5365 cm^3
• 极化性: 41.72459 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.31
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 8