N-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide

• ChemBase编号: 383471
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(c2cnccc2)CCCC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-26-17-8-9-18(20(14-17)27-2)23-21(25)10-13-24-12-4-3-7-19(24)16-6-5-11-22-15-16/h5-6,8-9,11,14-15,19H,3-4,7,10,12-13H2,1-2H3,(H,23,25)
• InChIKey: LUQFYTGSVTULER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-(2-pyridin-3-ylpiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.765683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53241485
• LogD (pH = 7.4): 1.1929158
• Log P: 2.4410589
• 摩尔折射率: 106.2437 cm^3
• 极化性: 40.78203 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.53
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7