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

• ChemBase编号: 646860
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(oc(c(c1)C)C)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C23H32N2O4/c1-16-13-20(29-17(16)2)15-25-11-9-18(10-12-25)5-8-23(26)24-21-7-6-19(27-3)14-22(21)28-4/h6-7,13-14,18H,5,8-12,15H2,1-4H3,(H,24,26)
• InChIKey: IJIWUEXOASPKKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36801562
• LogD (pH = 7.4): 2.0069728
• Log P: 3.513112
• 摩尔折射率: 115.9442 cm^3
• 极化性: 43.91877 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.63
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6