2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 386467
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-15-12-18(13-16(2)21(15)29-3)20(26)17-8-7-11-25(14-17)23(28)22(27)24-19-9-5-4-6-10-19/h4-6,9-10,12-13,17H,7-8,11,14H2,1-3H3,(H,24,27)
• InChIKey: LLVYEHWJLCIESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.264813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6633878
• LogD (pH = 7.4): 3.6633322
• Log P: 3.6633885
• 摩尔折射率: 112.9221 cm^3
• 极化性: 42.43513 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.73
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5