N-(2,4-dimethoxyphenyl)-3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropanamide

• ChemBase编号: 629778
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O5/c1-16-4-6-17(7-5-16)30-18-10-12-25(13-11-18)23(27)15-22(26)24-20-9-8-19(28-2)14-21(20)29-3/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,26)
• InChIKey: XTWJTNUQTIWDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 12.423869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5938842
• LogD (pH = 7.4): 2.5938802
• Log P: 2.5938842
• 摩尔折射率: 114.8325 cm^3
• 极化性: 43.822662 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.17
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7