N-(2,4-dimethoxyphenyl)-3-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 417803
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)CCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H34N2O4/c1-4-31-23-8-6-5-7-20(23)18-27-15-13-19(14-16-27)9-12-25(28)26-22-11-10-21(29-2)17-24(22)30-3/h5-8,10-11,17,19H,4,9,12-16,18H2,1-3H3,(H,26,28)
• InChIKey: VECRKWUABYMHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(2-ethoxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.809421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9032755
• LogD (pH = 7.4): 2.6041355
• Log P: 3.9390194
• 摩尔折射率: 124.5742 cm^3
• 极化性: 47.883003 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.39
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6