N-(2,4-dimethoxyphenyl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide

• ChemBase编号: 394430
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H36N2O4/c1-18(23-9-5-19(2)31-23)11-14-27-15-12-20(13-16-27)6-10-25(28)26-22-8-7-21(29-3)17-24(22)30-4/h5,7-9,17-18,20H,6,10-16H2,1-4H3,(H,26,28)
• InChIKey: GWVDNWFMJYBLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.809579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5705745
• LogD (pH = 7.4): 1.8950937
• Log P: 3.9419858
• 摩尔折射率: 124.8846 cm^3
• 极化性: 47.604103 Å^3
• 极化表面积: 63.94 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: 4.26
• LOG S: -5.44
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8