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

• ChemBase编号: 589183
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)C(c1ccccc1)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C25H32N2O5/c1-30-20-10-11-21(22(17-20)31-2)26-23(28)12-9-18-13-15-27(16-14-18)25(29)24(32-3)19-7-5-4-6-8-19/h4-8,10-11,17-18,24H,9,12-16H2,1-3H3,(H,26,28)
• InChIKey: KFKPTBPXPJZGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.809385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0046117
• LogD (pH = 7.4): 3.0046103
• Log P: 3.0046117
• 摩尔折射率: 123.8323 cm^3
• 极化性: 47.585056 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.37
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6