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

• ChemBase编号: 824322
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H34N2O4/c1-19(29)22-8-4-6-21(14-22)18-28-13-5-7-20(17-28)9-12-26(30)27-16-23-10-11-24(31-2)15-25(23)32-3/h4,6,8,10-11,14-15,20H,5,7,9,12-13,16-18H2,1-3H3,(H,27,30)
• InChIKey: VVQHLAYSHQSJDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7086901
• LogD (pH = 7.4): 2.459316
• Log P: 3.0823886
• 摩尔折射率: 126.7424 cm^3
• 极化性: 49.107193 Å^3
• 极化表面积: 67.87 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: 3.39
• LOG S: -4.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8